For BMRB entry 25712: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.627 -0.779 RESID 2 (A): C 173.222 173.222 176.362 -3.140 RESID 2 (A): CA 51.367 51.367 51.806 -0.439 RESID 2 (A): CB 17.444 17.444 19.716 -2.272 RESID 3 (L): N 122.319 122.319 121.470 0.849 RESID 3 (L): HA 4.444 4.444 5.179 -0.735 RESID 3 (L): C 175.857 175.857 176.116 -0.259 RESID 3 (L): CA 55.803 55.803 54.237 1.565 RESID 3 (L): CB 42.463 42.463 45.006 -2.543 RESID 3 (L): H 8.213 8.213 7.931 0.282 RESID 4 (E): N 122.191 122.191 119.467 2.724 RESID 4 (E): HA 5.388 5.388 4.609 0.779 RESID 4 (E): C 174.434 174.434 174.150 0.284 RESID 4 (E): CA 54.926 54.926 55.553 -0.627 RESID 4 (E): CB 33.875 33.875 33.737 0.138 RESID 4 (E): H 7.559 7.559 8.201 -0.642 RESID 5 (I): N 118.743 118.743 119.687 -0.944 RESID 5 (I): HA 5.698 5.698 4.470 1.228 RESID 5 (I): C 173.632 173.632 174.770 -1.138 RESID 5 (I): CA 57.956 57.956 59.125 -1.169 RESID 5 (I): CB 42.474 42.474 41.733 0.741 RESID 5 (I): H 8.926 8.926 8.016 0.910 RESID 6 (C): N 124.294 124.294 126.270 -1.976 RESID 6 (C): HA 5.635 5.635 5.124 0.511 RESID 6 (C): C 174.149 174.149 173.588 0.561 RESID 6 (C): CA 57.738 57.738 57.522 0.216 RESID 6 (C): CB 29.415 29.415 29.583 -0.168 RESID 6 (C): H 9.212 9.212 8.651 0.561 RESID 7 (V): N 112.896 112.896 119.551 -6.655 RESID 7 (V): HA 5.021 5.021 4.410 0.611 RESID 7 (V): C 172.892 172.892 174.137 -1.245 RESID 7 (V): CA 58.150 58.150 59.161 -1.011 RESID 7 (V): CB 35.177 35.177 35.032 0.145 RESID 7 (V): H 8.603 8.603 8.148 0.455 RESID 8 (K): N 122.147 122.147 120.119 2.028 RESID 8 (K): HA 4.180 4.180 4.128 0.052 RESID 8 (K): C 176.317 176.317 176.016 0.301 RESID 8 (K): CA 57.123 57.123 57.371 -0.248 RESID 8 (K): CB 33.884 33.884 33.021 0.863 RESID 8 (K): H 7.056 7.056 8.545 -1.489 RESID 9 (A): N 131.173 131.173 126.449 4.724 RESID 9 (A): HA 4.375 4.375 4.387 -0.012 RESID 9 (A): C 176.185 176.185 177.047 -0.862 RESID 9 (A): CA 50.563 50.563 50.992 -0.429 RESID 9 (A): CB 19.909 19.909 19.964 -0.055 RESID 9 (A): H 8.522 8.522 8.280 0.242 RESID 10 (A): N 123.972 123.972 124.498 -0.526 RESID 10 (A): HA 3.816 3.816 4.338 -0.522 RESID 10 (A): C 175.228 175.228 177.293 -2.065 RESID 10 (A): CA 52.434 52.434 51.722 0.712 RESID 10 (A): CB 16.315 16.315 19.198 -2.882 RESID 10 (A): H 8.300 8.300 8.087 0.213 RESID 11 (V): N 126.998 126.998 123.283 3.715 RESID 11 (V): HA 4.015 4.015 3.824 0.191 RESID 11 (V): C 176.595 176.595 176.940 -0.345 RESID 11 (V): CA 65.137 65.137 64.131 1.006 RESID 11 (V): CB 30.902 30.902 31.633 -0.731 RESID 11 (V): H 8.891 8.891 8.715 0.176 RESID 12 (G): N 115.319 115.319 114.140 1.179 RESID 12 (G): C 173.856 173.856 173.728 0.128 RESID 12 (G): CA 44.932 44.932 45.036 -0.104 RESID 12 (G): H 8.724 8.724 8.522 0.202 RESID 13 (A): N 122.777 122.777 122.655 0.122 RESID 13 (A): HA 4.606 4.606 4.615 -0.009 RESID 13 (A): CA 50.275 50.275 50.455 -0.180 RESID 13 (A): H 7.484 7.484 7.546 -0.062 RESID 14 (P): HA 4.210 4.210 4.441 -0.231 RESID 14 (P): C 175.142 175.142 175.584 -0.442 RESID 14 (P): CA 64.241 64.241 63.092 1.149 RESID 14 (P): CB 32.002 32.002 29.841 2.161 RESID 15 (N): N 113.015 113.015 118.359 -5.344 RESID 15 (N): HA 4.669 4.669 4.769 -0.100 RESID 15 (N): C 173.734 173.734 175.131 -1.397 RESID 15 (N): CA 52.463 52.463 53.335 -0.872 RESID 15 (N): CB 38.029 38.029 41.282 -3.252 RESID 15 (N): H 8.118 8.118 8.146 -0.028 RESID 16 (I): N 123.096 123.096 121.953 1.143 RESID 16 (I): HA 4.120 4.120 4.361 -0.241 RESID 16 (I): C 173.791 173.791 175.174 -1.383 RESID 16 (I): CA 59.097 59.097 60.586 -1.488 RESID 16 (I): CB 39.026 39.026 39.466 -0.440 RESID 16 (I): H 8.103 8.103 7.357 0.746 RESID 17 (L): N 127.361 127.361 123.192 4.169 RESID 17 (L): HA 3.671 3.671 4.498 -0.827 RESID 17 (L): C 174.960 174.960 176.811 -1.851 RESID 17 (L): CA 57.165 57.165 55.420 1.745 RESID 17 (L): CB 42.017 42.017 42.155 -0.138 RESID 17 (L): H 8.164 8.164 8.372 -0.208 RESID 18 (G): N 111.499 111.499 107.077 4.422 RESID 18 (G): C 171.844 171.844 175.031 -3.187 RESID 18 (G): CA 44.740 44.740 43.708 1.032 RESID 18 (G): H 7.777 7.777 8.012 -0.235 RESID 19 (D): N 111.392 111.392 117.702 -6.310 RESID 19 (D): HA 4.434 4.434 4.569 -0.135 RESID 19 (D): C 175.221 175.221 174.907 0.314 RESID 19 (D): CA 53.177 53.177 53.320 -0.143 RESID 19 (D): CB 43.313 43.313 38.972 4.341 RESID 19 (D): H 8.337 8.337 8.697 -0.360 RESID 20 (C): N 125.162 125.162 119.424 5.738 RESID 20 (C): HA 4.515 4.515 4.853 -0.338 RESID 20 (C): CA 58.197 58.197 55.639 2.558 RESID 20 (C): H 7.851 7.851 7.499 0.352 RESID 21 (P): HA 4.025 4.025 4.101 -0.076 RESID 21 (P): C 178.610 178.610 177.340 1.270 RESID 21 (P): CA 64.429 64.429 65.161 -0.732 RESID 21 (P): CB 31.806 31.806 31.933 -0.127 RESID 22 (F): N 130.369 130.369 113.634 16.735 RESID 22 (F): HA 4.170 4.170 4.365 -0.195 RESID 22 (F): C 178.858 178.858 177.356 1.502 RESID 22 (F): CA 61.118 61.118 58.895 2.223 RESID 22 (F): CB 37.816 37.816 36.292 1.524 RESID 22 (F): H 9.171 9.171 6.834 2.337 RESID 23 (C): N 126.329 126.329 120.506 5.823 RESID 23 (C): HA 5.487 5.487 4.024 1.463 RESID 23 (C): C 177.495 177.495 176.388 1.107 RESID 23 (C): CA 64.160 64.160 62.647 1.513 RESID 23 (C): CB 29.302 29.302 26.924 2.378 RESID 23 (C): H 10.200 10.200 8.177 2.023 RESID 24 (Q): N 119.585 119.585 118.210 1.375 RESID 24 (Q): HA 4.694 4.694 3.989 0.706 RESID 24 (Q): C 180.149 180.149 178.746 1.403 RESID 24 (Q): CA 59.793 59.793 58.277 1.516 RESID 24 (Q): H 8.490 8.490 8.246 0.244 RESID 25 (R): N 118.568 118.568 120.614 -2.046 RESID 25 (R): HA 4.289 4.289 4.034 0.255 RESID 25 (R): C 176.331 176.331 178.690 -2.359 RESID 25 (R): H 7.476 7.476 7.415 0.061 RESID 26 (V): N 118.806 118.806 116.628 2.178 RESID 26 (V): HA 3.658 3.658 4.004 -0.346 RESID 26 (V): C 176.818 176.818 178.365 -1.547 RESID 26 (V): H 7.165 7.165 7.348 -0.183 RESID 27 (L): N 119.846 119.846 121.384 -1.538 RESID 27 (L): HA 3.688 3.688 3.867 -0.179 RESID 27 (L): C 178.651 178.651 178.645 0.006 RESID 27 (L): H 8.147 8.147 7.339 0.808 RESID 28 (L): N 117.145 117.145 119.592 -2.447 RESID 28 (L): HA 3.681 3.681 3.849 -0.168 RESID 28 (L): C 178.526 178.526 178.269 0.257 RESID 28 (L): H 9.178 9.178 7.710 1.468 RESID 29 (S): N 114.735 114.735 115.822 -1.087 RESID 29 (S): HA 3.757 3.757 4.090 -0.333 RESID 29 (S): C 174.586 174.586 177.134 -2.548 RESID 29 (S): H 7.258 7.258 7.856 -0.598 RESID 30 (L): N 120.722 120.722 122.761 -2.039 RESID 30 (L): HA 3.102 3.102 4.120 -1.018 RESID 30 (L): C 179.040 179.040 178.719 0.321 RESID 30 (L): H 7.821 7.821 7.480 0.341 RESID 31 (E): N 115.934 115.934 118.879 -2.945 RESID 31 (E): HA 4.937 4.937 3.995 0.942 RESID 31 (E): C 181.549 181.549 178.416 3.133 RESID 31 (E): CA 58.679 58.679 58.630 0.049 RESID 31 (E): CB 29.437 29.437 29.353 0.084 RESID 31 (E): H 8.321 8.321 7.706 0.615 RESID 32 (E): N 118.896 118.896 118.444 0.452 RESID 32 (E): HA 3.933 3.933 4.157 -0.224 RESID 32 (E): C 178.135 178.135 178.222 -0.087 RESID 32 (E): CA 58.963 58.963 58.208 0.755 RESID 32 (E): CB 28.669 28.669 29.659 -0.990 RESID 32 (E): H 8.709 8.709 7.896 0.813 RESID 33 (K): N 114.721 114.721 116.109 -1.388 RESID 33 (K): HA 4.072 4.072 4.245 -0.173 RESID 33 (K): C 174.459 174.459 175.980 -1.521 RESID 33 (K): CA 56.231 56.231 56.527 -0.296 RESID 33 (K): CB 33.877 33.877 32.993 0.884 RESID 33 (K): H 7.491 7.491 7.461 0.030 RESID 34 (K): N 116.758 116.758 117.299 -0.541 RESID 34 (K): HA 3.776 3.776 4.000 -0.224 RESID 34 (K): C 175.711 175.711 176.375 -0.664 RESID 34 (K): CA 56.894 56.894 56.956 -0.062 RESID 34 (K): CB 28.836 28.836 29.552 -0.716 RESID 34 (K): H 7.663 7.663 7.705 -0.042 RESID 35 (I): N 122.098 122.098 116.230 5.868 RESID 35 (I): HA 4.304 4.304 4.639 -0.335 RESID 35 (I): CA 58.622 58.622 58.185 0.437 RESID 35 (I): H 8.080 8.080 7.608 0.472 RESID 36 (P): HA 3.630 3.630 4.564 -0.934 RESID 36 (P): C 176.140 176.140 175.272 0.868 RESID 36 (P): CA 62.719 62.719 62.788 -0.068 RESID 36 (P): CB 32.369 32.369 32.300 0.069 RESID 37 (Y): N 116.131 116.131 115.153 0.978 RESID 37 (Y): HA 5.330 5.330 4.976 0.353 RESID 37 (Y): C 173.387 173.387 174.192 -0.805 RESID 37 (Y): CA 55.470 55.470 56.281 -0.811 RESID 37 (Y): CB 41.591 41.591 40.403 1.188 RESID 37 (Y): H 7.800 7.800 8.171 -0.371 RESID 38 (K): N 121.946 121.946 123.458 -1.512 RESID 38 (K): HA 4.431 4.431 4.388 0.043 RESID 38 (K): C 174.738 174.738 176.068 -1.330 RESID 38 (K): CA 54.361 54.361 56.347 -1.986 RESID 38 (K): CB 34.923 34.923 33.451 1.472 RESID 38 (K): H 8.503 8.503 8.683 -0.180 RESID 39 (S): N 120.077 120.077 115.276 4.801 RESID 39 (S): HA 5.385 5.385 4.714 0.671 RESID 39 (S): C 173.918 173.918 173.597 0.321 RESID 39 (S): CA 56.397 56.397 57.901 -1.504 RESID 39 (S): H 8.582 8.582 8.249 0.333 RESID 40 (H): N 122.433 122.433 118.399 4.034 RESID 40 (H): HA 4.869 4.869 4.964 -0.095 RESID 40 (H): C 177.411 177.411 175.592 1.819 RESID 40 (H): CA 54.135 54.135 55.445 -1.310 RESID 40 (H): CB 31.834 31.834 33.553 -1.720 RESID 40 (H): H 9.181 9.181 8.640 0.541 RESID 41 (L): N 124.941 124.941 121.375 3.566 RESID 41 (L): HA 4.212 4.212 4.059 0.153 RESID 41 (L): C 176.019 176.019 177.164 -1.145 RESID 41 (L): CA 54.091 54.091 56.485 -2.394 RESID 41 (L): CB 41.484 41.484 42.551 -1.067 RESID 41 (L): H 8.962 8.962 8.669 0.293 RESID 42 (I): N 125.196 125.196 122.798 2.398 RESID 42 (I): HA 3.872 3.872 3.817 0.055 RESID 42 (I): C 174.635 174.635 175.406 -0.771 RESID 42 (I): CA 57.216 57.216 60.587 -3.371 RESID 42 (I): CB 39.117 39.117 37.862 1.255 RESID 42 (I): H 9.004 9.004 8.512 0.492 RESID 43 (N): N 127.683 127.683 127.367 0.316 RESID 43 (N): HA 4.656 4.656 4.785 -0.129 RESID 43 (N): C 176.253 176.253 175.305 0.948 RESID 43 (N): CA 50.962 50.962 52.265 -1.303 RESID 43 (N): CB 36.858 36.858 37.270 -0.411 RESID 43 (N): H 8.886 8.886 9.063 -0.177 RESID 44 (L): N 125.852 125.852 122.729 3.123 RESID 44 (L): HA 3.699 3.699 4.054 -0.355 RESID 44 (L): C 177.784 177.784 177.226 0.558 RESID 44 (L): CA 56.673 56.673 55.998 0.675 RESID 44 (L): CB 40.064 40.064 40.954 -0.890 RESID 44 (L): H 8.334 8.334 8.156 0.178 RESID 45 (G): N 105.251 105.251 109.131 -3.880 RESID 45 (G): C 173.363 173.363 174.133 -0.770 RESID 45 (G): CA 45.032 45.032 44.931 0.102 RESID 45 (G): H 8.057 8.057 8.667 -0.610 RESID 46 (D): N 122.673 122.673 123.408 -0.735 RESID 46 (D): HA 4.514 4.514 4.722 -0.208 RESID 46 (D): C 173.785 173.785 175.074 -1.289 RESID 46 (D): CA 52.786 52.786 53.427 -0.641 RESID 46 (D): CB 39.985 39.985 40.591 -0.606 RESID 46 (D): H 7.352 7.352 7.782 -0.430 RESID 47 (K): N 123.186 123.186 125.363 -2.177 RESID 47 (K): HA 3.955 3.955 4.914 -0.959 RESID 47 (K): CA 55.241 55.241 53.559 1.682 RESID 47 (K): H 8.417 8.417 7.722 0.695 RESID 48 (P): HA 4.450 4.450 4.541 -0.091 RESID 48 (P): C 177.591 177.591 177.436 0.155 RESID 48 (P): CA 61.590 61.590 62.531 -0.941 RESID 48 (P): CB 32.544 32.544 32.934 -0.390 RESID 49 (Q): N 123.601 123.601 119.813 3.788 RESID 49 (Q): HA 3.692 3.692 4.085 -0.393 RESID 49 (Q): C 178.311 178.311 178.127 0.184 RESID 49 (Q): CA 59.294 59.294 59.455 -0.161 RESID 49 (Q): CB 27.497 27.497 28.147 -0.650 RESID 49 (Q): H 8.874 8.874 8.865 0.009 RESID 50 (W): N 114.994 114.994 119.994 -5.000 RESID 50 (W): HA 4.132 4.132 4.223 -0.091 RESID 50 (W): CA 58.508 58.508 60.869 -2.361 RESID 50 (W): CB 26.997 26.997 28.804 -1.807 RESID 50 (W): H 7.970 7.970 8.397 -0.427 RESID 51 (F): N 122.480 122.480 116.986 5.494 RESID 51 (F): HA 3.400 3.400 3.911 -0.511 RESID 51 (F): C 175.345 175.345 177.791 -2.446 RESID 51 (F): CA 59.355 59.355 60.111 -0.756 RESID 51 (F): CB 38.476 38.476 38.400 0.076 RESID 51 (F): H 5.898 5.898 7.505 -1.607 RESID 52 (L): N 120.486 120.486 119.790 0.696 RESID 52 (L): HA 3.506 3.506 4.061 -0.555 RESID 52 (L): C 178.694 178.694 178.335 0.359 RESID 52 (L): CA 55.953 55.953 57.254 -1.301 RESID 52 (L): CB 40.775 40.775 41.759 -0.984 RESID 52 (L): H 7.023 7.023 7.942 -0.919 RESID 53 (E): N 115.068 115.068 119.212 -4.144 RESID 53 (E): HA 3.744 3.744 4.076 -0.332 RESID 53 (E): C 177.190 177.190 177.953 -0.763 RESID 53 (E): CA 58.228 58.228 58.653 -0.425 RESID 53 (E): CB 29.441 29.441 29.985 -0.544 RESID 53 (E): H 7.178 7.178 7.759 -0.581 RESID 54 (I): N 115.822 115.822 117.874 -2.052 RESID 54 (I): HA 3.991 3.991 3.242 0.749 RESID 54 (I): C 176.523 176.523 175.897 0.626 RESID 54 (I): CA 55.349 55.349 63.372 -8.023 RESID 54 (I): CB 41.426 41.426 38.481 2.945 RESID 54 (I): H 6.613 6.613 7.079 -0.466 RESID 55 (S): N 113.054 113.054 113.038 0.016 RESID 55 (S): HA 4.421 4.421 4.761 -0.340 RESID 55 (S): CA 53.131 53.131 55.129 -1.998 RESID 55 (S): H 7.349 7.349 7.830 -0.481 RESID 56 (P): HA 4.253 4.253 4.532 -0.279 RESID 56 (P): C 178.505 178.505 177.269 1.236 RESID 56 (P): CA 64.897 64.897 64.404 0.493 RESID 56 (P): CB 32.053 32.053 32.151 -0.098 RESID 57 (E): N 114.958 114.958 116.359 -1.401 RESID 57 (E): HA 4.143 4.143 4.538 -0.395 RESID 57 (E): C 177.257 177.257 176.869 0.388 RESID 57 (E): CA 56.067 56.067 55.555 0.512 RESID 57 (E): CB 29.651 29.651 30.313 -0.662 RESID 57 (E): H 8.398 8.398 8.041 0.357 RESID 58 (G): N 109.464 109.464 107.765 1.699 RESID 58 (G): C 173.105 173.105 173.876 -0.771 RESID 58 (G): CA 46.463 46.463 46.040 0.423 RESID 58 (G): H 8.425 8.425 7.705 0.720 RESID 59 (K): N 117.040 117.040 117.161 -0.121 RESID 59 (K): HA 4.298 4.298 4.434 -0.136 RESID 59 (K): C 175.997 175.997 175.130 0.867 RESID 59 (K): CA 56.030 56.030 55.485 0.545 RESID 59 (K): CB 34.302 34.302 32.855 1.447 RESID 59 (K): H 6.747 6.747 7.770 -1.023 RESID 60 (V): N 109.975 109.975 121.250 -11.275 RESID 60 (V): HA 4.318 4.318 4.635 -0.317 RESID 60 (V): CA 58.159 58.159 58.806 -0.647 RESID 60 (V): H 7.883 7.883 7.582 0.301 RESID 61 (P): HA 5.202 5.202 4.858 0.344 RESID 61 (P): C 175.919 175.919 176.192 -0.273 RESID 61 (P): CA 61.583 61.583 63.171 -1.588 RESID 62 (V): N 113.035 113.035 113.362 -0.327 RESID 62 (V): HA 3.963 3.963 4.900 -0.937 RESID 62 (V): C 174.919 174.919 174.555 0.364 RESID 62 (V): CA 60.500 60.500 58.633 1.867 RESID 62 (V): CB 35.179 35.179 35.617 -0.438 RESID 62 (V): H 7.569 7.569 8.133 -0.564 RESID 63 (V): N 124.000 124.000 113.724 10.276 RESID 63 (V): HA 5.307 5.307 4.466 0.841 RESID 63 (V): C 172.715 172.715 174.363 -1.648 RESID 63 (V): CA 59.545 59.545 60.231 -0.687 RESID 63 (V): CB 35.907 35.907 33.623 2.284 RESID 63 (V): H 9.122 9.122 7.941 1.181 RESID 64 (K): N 130.388 130.388 126.446 3.942 RESID 64 (K): HA 4.067 4.067 5.113 -1.046 RESID 64 (K): C 174.781 174.781 176.352 -1.571 RESID 64 (K): CA 54.922 54.922 55.071 -0.149 RESID 64 (K): CB 30.886 30.886 33.342 -2.456 RESID 64 (K): H 8.208 8.208 8.473 -0.265 RESID 65 (I): N 128.922 128.922 123.552 5.370 RESID 65 (I): HA 4.019 4.019 4.266 -0.247 RESID 65 (I): C 174.635 174.635 175.397 -0.762 RESID 65 (I): CA 59.785 59.785 60.219 -0.435 RESID 65 (I): CB 35.970 35.970 37.204 -1.234 RESID 65 (I): H 8.626 8.626 8.391 0.235 RESID 66 (D): N 127.369 127.369 128.063 -0.694 RESID 66 (D): C 174.467 174.467 175.232 -0.765 RESID 66 (D): CA 56.148 56.148 55.426 0.722 RESID 66 (D): CB 38.893 38.893 39.968 -1.075 RESID 66 (D): H 8.866 8.866 8.965 -0.099 RESID 67 (D): N 113.944 113.944 114.279 -0.335 RESID 67 (D): HA 4.070 4.070 4.361 -0.291 RESID 67 (D): C 174.427 174.427 174.395 0.032 RESID 67 (D): CA 55.156 55.156 55.611 -0.455 RESID 67 (D): CB 40.421 40.421 40.233 0.188 RESID 67 (D): H 8.434 8.434 8.527 -0.094 RESID 68 (K): N 119.956 119.956 117.200 2.756 RESID 68 (K): HA 4.572 4.572 3.945 0.627 RESID 68 (K): C 174.040 174.040 174.003 0.037 RESID 68 (K): CA 54.676 54.676 54.614 0.062 RESID 68 (K): CB 35.489 35.489 36.325 -0.836 RESID 68 (K): H 7.577 7.577 7.374 0.203 RESID 69 (W): N 122.853 122.853 121.514 1.339 RESID 69 (W): HA 4.854 4.854 5.698 -0.844 RESID 69 (W): C 176.556 176.556 175.768 0.788 RESID 69 (W): CA 56.882 56.882 55.323 1.559 RESID 69 (W): CB 28.888 28.888 31.407 -2.519 RESID 69 (W): H 8.687 8.687 8.123 0.564 RESID 70 (V): N 127.990 127.990 116.024 11.966 RESID 70 (V): HA 4.129 4.129 4.669 -0.540 RESID 70 (V): C 173.745 173.745 173.931 -0.186 RESID 70 (V): CA 62.587 62.587 60.001 2.586 RESID 70 (V): CB 34.259 34.259 35.243 -0.984 RESID 70 (V): H 9.547 9.547 8.279 1.268 RESID 71 (A): N 129.558 129.558 124.549 5.009 RESID 71 (A): HA 4.967 4.967 4.540 0.427 RESID 71 (A): C 176.223 176.223 175.433 0.790 RESID 71 (A): CA 50.761 50.761 52.054 -1.293 RESID 71 (A): CB 21.705 21.705 19.809 1.896 RESID 71 (A): H 8.255 8.255 8.404 -0.149 RESID 72 (D): N 111.587 111.587 121.500 -9.913 RESID 72 (D): HA 4.074 4.074 4.606 -0.532 RESID 72 (D): C 177.047 177.047 176.315 0.732 RESID 72 (D): CA 56.238 56.238 53.221 3.017 RESID 72 (D): CB 40.919 40.919 43.574 -2.655 RESID 72 (D): H 7.976 7.976 8.139 -0.163 RESID 73 (S): N 121.884 121.884 116.224 5.660 RESID 73 (S): HA 4.703 4.703 3.819 0.884 RESID 73 (S): C 174.737 174.737 175.529 -0.792 RESID 73 (S): CA 63.512 63.512 60.647 2.865 RESID 73 (S): CB 29.925 29.925 63.295 -33.370 RESID 73 (S): H 9.236 9.236 8.240 0.996 RESID 74 (D): N 120.812 120.812 121.722 -0.910 RESID 74 (D): HA 4.228 4.228 4.661 -0.433 RESID 74 (D): C 178.633 178.633 178.159 0.474 RESID 74 (D): CA 57.903 57.903 55.947 1.956 RESID 74 (D): CB 40.768 40.768 40.754 0.014 RESID 74 (D): H 8.115 8.115 8.593 -0.478 RESID 75 (V): N 122.478 122.478 121.937 0.541 RESID 75 (V): HA 3.542 3.542 3.677 -0.135 RESID 75 (V): C 179.590 179.590 177.953 1.637 RESID 75 (V): CA 65.454 65.454 65.583 -0.129 RESID 75 (V): CB 29.243 29.243 31.576 -2.333 RESID 75 (V): H 7.368 7.368 7.722 -0.354 RESID 76 (I): N 118.682 118.682 118.583 0.099 RESID 76 (I): HA 3.090 3.090 3.783 -0.693 RESID 76 (I): C 177.629 177.629 177.043 0.586 RESID 76 (I): CA 65.986 65.986 64.273 1.713 RESID 76 (I): CB 38.893 38.893 38.145 0.748 RESID 76 (I): H 8.717 8.717 7.887 0.830 RESID 77 (V): N 112.358 112.358 118.507 -6.149 RESID 77 (V): HA 3.644 3.644 3.788 -0.144 RESID 77 (V): C 178.463 178.463 177.621 0.842 RESID 77 (V): CA 66.791 66.791 65.249 1.542 RESID 77 (V): CB 30.486 30.486 32.141 -1.655 RESID 77 (V): H 7.923 7.923 7.292 0.631 RESID 78 (G): N 108.147 108.147 108.125 0.022 RESID 78 (G): C 176.557 176.557 176.079 0.478 RESID 78 (G): CA 46.996 46.996 47.338 -0.342 RESID 78 (G): H 7.373 7.373 8.062 -0.689 RESID 79 (I): N 124.258 124.258 121.555 2.703 RESID 79 (I): HA 3.789 3.789 3.836 -0.047 RESID 79 (I): C 178.569 178.569 176.986 1.583 RESID 79 (I): CA 64.946 64.946 63.921 1.025 RESID 79 (I): H 7.900 7.900 7.581 0.319 RESID 80 (L): N 117.638 117.638 121.634 -3.996 RESID 80 (L): HA 3.721 3.721 3.918 -0.197 RESID 80 (L): C 178.708 178.708 178.439 0.269 RESID 80 (L): CA 57.887 57.887 58.274 -0.387 RESID 80 (L): CB 41.708 41.708 41.695 0.013 RESID 80 (L): H 8.332 8.332 7.668 0.664 RESID 81 (E): N 117.844 117.844 117.433 0.411 RESID 81 (E): HA 3.630 3.630 3.939 -0.309 RESID 81 (E): C 177.263 177.263 179.504 -2.241 RESID 81 (E): CA 58.441 58.441 59.248 -0.807 RESID 81 (E): CB 29.607 29.607 29.155 0.452 RESID 81 (E): H 7.444 7.444 8.043 -0.599 RESID 82 (E): N 117.032 117.032 119.447 -2.415 RESID 82 (E): HA 3.860 3.860 4.075 -0.215 RESID 82 (E): C 178.850 178.850 177.758 1.092 RESID 82 (E): CA 58.686 58.686 58.738 -0.052 RESID 82 (E): CB 29.866 29.866 29.644 0.222 RESID 82 (E): H 7.352 7.352 7.668 -0.316 RESID 83 (K): N 115.040 115.040 115.830 -0.790 RESID 83 (K): HA 4.012 4.012 4.412 -0.400 RESID 83 (K): C 176.701 176.701 176.128 0.573 RESID 83 (K): CA 57.068 57.068 54.877 2.191 RESID 83 (K): CB 33.157 33.157 32.252 0.905 RESID 83 (K): H 8.178 8.178 7.681 0.497 RESID 84 (N): N 115.812 115.812 121.497 -5.685 RESID 84 (N): HA 5.094 5.094 4.880 0.214 RESID 84 (N): CA 50.993 50.993 50.953 0.040 RESID 84 (N): H 7.568 7.568 7.380 0.188 RESID 85 (P): HA 4.522 4.522 4.541 -0.019 RESID 88 (P): HA 4.404 4.404 4.414 -0.010 RESID 88 (P): C 177.373 177.373 175.460 1.913 RESID 88 (P): CA 63.203 63.203 62.265 0.938 RESID 88 (P): CB 32.108 32.108 32.879 -0.770 RESID 89 (L): N 122.635 122.635 120.474 2.161 RESID 89 (L): HA 4.527 4.527 4.674 -0.147 RESID 89 (L): C 175.965 175.965 175.577 0.388 RESID 89 (L): CA 53.265 53.265 54.568 -1.303 RESID 89 (L): CB 44.294 44.294 43.309 0.985 RESID 89 (L): H 9.718 9.718 8.337 1.381 RESID 90 (A): N 122.752 122.752 128.075 -5.323 RESID 90 (A): HA 4.026 4.026 4.535 -0.509 RESID 90 (A): C 177.874 177.874 176.850 1.024 RESID 90 (A): CA 53.715 53.715 52.197 1.518 RESID 90 (A): CB 18.560 18.560 17.438 1.122 RESID 90 (A): H 7.170 7.170 8.517 -1.347 RESID 91 (T): N 122.865 122.865 118.151 4.714 RESID 91 (T): HA 4.369 4.369 4.607 -0.238 RESID 91 (T): CA 61.192 61.192 59.098 2.094 RESID 91 (T): H 8.714 8.714 7.639 1.075 RESID 92 (P): HA 5.148 5.148 4.972 0.176 RESID 93 (P): HA 4.065 4.065 4.669 -0.604 RESID 93 (P): C 178.504 178.504 178.161 0.343 RESID 93 (P): CA 65.229 65.229 61.612 3.617 RESID 93 (P): CB 31.823 31.823 33.765 -1.942 RESID 94 (E): N 117.719 117.719 119.475 -1.756 RESID 94 (E): HA 3.924 3.924 3.901 0.023 RESID 94 (E): C 177.340 177.340 178.510 -1.170 RESID 94 (E): CA 58.483 58.483 59.227 -0.744 RESID 94 (E): CB 27.860 27.860 29.180 -1.320 RESID 94 (E): H 9.612 9.612 8.585 1.027 RESID 95 (F): N 117.543 117.543 116.446 1.097 RESID 95 (F): HA 4.948 4.948 4.278 0.670 RESID 95 (F): C 175.509 175.509 177.752 -2.243 RESID 95 (F): CA 54.683 54.683 60.419 -5.736 RESID 95 (F): CB 40.003 40.003 38.367 1.636 RESID 95 (F): H 7.890 7.890 7.874 0.016 RESID 96 (A): N 119.931 119.931 120.885 -0.954 RESID 96 (A): HA 3.799 3.799 4.177 -0.378 RESID 96 (A): C 178.386 178.386 178.733 -0.347 RESID 96 (A): CA 55.419 55.419 55.128 0.291 RESID 96 (A): CB 18.822 18.822 18.549 0.274 RESID 96 (A): H 7.194 7.194 8.014 -0.820 RESID 97 (S): N 109.667 109.667 114.748 -5.081 RESID 97 (S): HA 4.510 4.510 4.252 0.258 RESID 97 (S): C 175.082 175.082 176.873 -1.791 RESID 97 (S): CA 57.679 57.679 61.283 -3.604 RESID 97 (S): CB 63.729 63.729 62.269 1.460 RESID 97 (S): H 8.379 8.379 7.443 0.936 RESID 98 (V): N 126.440 126.440 123.136 3.304 RESID 98 (V): HA 3.441 3.441 3.749 -0.308 RESID 98 (V): C 176.681 176.681 178.388 -1.707 RESID 98 (V): CA 64.899 64.899 66.203 -1.304 RESID 98 (V): CB 30.148 30.148 31.228 -1.080 RESID 98 (V): H 7.190 7.190 8.005 -0.815 RESID 99 (G): N 113.063 113.063 107.639 5.424 RESID 99 (G): C 177.175 177.175 175.683 1.492 RESID 99 (G): CA 45.430 45.430 47.621 -2.191 RESID 99 (G): H 8.628 8.628 7.962 0.666 RESID 100 (S): N 116.309 116.309 116.154 0.155 RESID 100 (S): HA 3.964 3.964 4.485 -0.521 RESID 100 (S): C 176.123 176.123 175.711 0.412 RESID 100 (S): CA 61.835 61.835 60.636 1.199 RESID 100 (S): CB 63.268 63.268 62.525 0.743 RESID 100 (S): H 7.899 7.899 8.071 -0.172 RESID 101 (K): N 119.823 119.823 121.723 -1.900 RESID 101 (K): HA 4.489 4.489 4.225 0.264 RESID 101 (K): C 178.306 178.306 178.386 -0.080 RESID 101 (K): CA 55.992 55.992 59.029 -3.038 RESID 101 (K): CB 31.858 31.858 32.805 -0.947 RESID 101 (K): H 9.026 9.026 7.620 1.406 RESID 102 (I): N 123.208 123.208 120.431 2.777 RESID 102 (I): HA 4.196 4.196 4.023 0.173 RESID 102 (I): C 176.462 176.462 178.230 -1.768 RESID 102 (I): CA 66.851 66.851 64.678 2.173 RESID 102 (I): H 7.902 7.902 7.383 0.519 RESID 103 (F): N 119.708 119.708 120.620 -0.912 RESID 103 (F): CA 63.818 63.818 63.731 0.087 RESID 103 (F): H 9.664 9.664 8.466 1.198 RESID 104 (P): HA 3.815 3.815 4.118 -0.303 RESID 104 (P): C 179.640 179.640 178.685 0.955 RESID 104 (P): CA 65.727 65.727 65.311 0.416 RESID 104 (P): CB 30.011 30.011 30.812 -0.801 RESID 105 (S): N 113.094 113.094 116.822 -3.728 RESID 105 (S): HA 4.097 4.097 3.979 0.118 RESID 105 (S): C 176.990 176.990 176.209 0.781 RESID 105 (S): CA 62.385 62.385 61.325 1.060 RESID 105 (S): H 7.191 7.191 7.944 -0.753 RESID 106 (F): N 128.207 128.207 119.038 9.169 RESID 106 (F): HA 4.336 4.336 4.637 -0.301 RESID 106 (F): C 174.640 174.640 177.197 -2.557 RESID 106 (F): CA 59.637 59.637 59.903 -0.266 RESID 106 (F): CB 36.845 36.845 38.123 -1.278 RESID 106 (F): H 8.767 8.767 7.804 0.963 RESID 107 (V): N 122.668 122.668 121.758 0.910 RESID 107 (V): HA 1.926 1.926 3.273 -1.347 RESID 107 (V): C 177.013 177.013 177.525 -0.512 RESID 107 (V): CA 66.785 66.785 66.487 0.298 RESID 107 (V): CB 31.227 31.227 31.045 0.182 RESID 107 (V): H 7.656 7.656 6.687 0.969 RESID 108 (K): N 115.475 115.475 120.369 -4.894 RESID 108 (K): HA 3.670 3.670 3.862 -0.192 RESID 108 (K): C 179.042 179.042 179.018 0.024 RESID 108 (K): CA 59.396 59.396 59.465 -0.069 RESID 108 (K): CB 32.539 32.539 32.009 0.530 RESID 108 (K): H 7.124 7.124 7.253 -0.129 RESID 109 (F): N 118.134 118.134 116.165 1.969 RESID 109 (F): HA 4.685 4.685 4.248 0.437 RESID 109 (F): C 177.169 177.169 178.117 -0.948 RESID 109 (F): CA 57.809 57.809 60.459 -2.650 RESID 109 (F): CB 39.427 39.427 38.629 0.798 RESID 109 (F): H 7.239 7.239 7.693 -0.454 RESID 110 (L): N 121.378 121.378 118.830 2.548 RESID 110 (L): HA 2.948 2.948 4.214 -1.266 RESID 110 (L): C 176.756 176.756 177.942 -1.186 RESID 110 (L): CA 57.958 57.958 58.046 -0.088 RESID 110 (L): CB 40.379 40.379 41.672 -1.292 RESID 110 (L): H 8.673 8.673 7.820 0.853 RESID 111 (K): N 111.191 111.191 117.871 -6.680 RESID 111 (K): HA 3.684 3.684 4.201 -0.517 RESID 111 (K): C 175.985 175.985 177.332 -1.347 RESID 111 (K): CA 57.117 57.117 57.991 -0.874 RESID 111 (K): CB 33.039 33.039 32.705 0.334 RESID 111 (K): H 7.099 7.099 7.667 -0.568 RESID 112 (S): N 114.765 114.765 114.173 0.592 RESID 112 (S): HA 4.018 4.018 4.413 -0.395 RESID 112 (S): C 176.588 176.588 173.675 2.913 RESID 112 (S): CA 58.864 58.864 58.586 0.278 RESID 112 (S): CB 62.564 62.564 63.502 -0.938 RESID 112 (S): H 6.943 6.943 7.591 -0.648 RESID 113 (K): N 128.239 128.239 125.400 2.839 RESID 113 (K): HA 4.578 4.578 4.596 -0.018 RESID 113 (K): C 175.235 175.235 175.881 -0.646 RESID 113 (K): CA 54.420 54.420 55.210 -0.790 RESID 113 (K): CB 32.703 32.703 32.306 0.397 RESID 113 (K): H 8.918 8.918 8.519 0.399 RESID 114 (D): N 120.988 120.988 122.644 -1.656 RESID 114 (D): HA 5.075 5.075 4.694 0.381 RESID 114 (D): CA 50.164 50.164 52.935 -2.771 RESID 114 (D): H 7.975 7.975 7.729 0.246 RESID 115 (P): HA 4.462 4.462 4.435 0.027 RESID 115 (P): C 177.103 177.103 175.452 1.651 RESID 115 (P): CA 63.487 63.487 63.037 0.450 RESID 115 (P): CB 32.451 32.451 30.356 2.095 RESID 116 (N): N 115.697 115.697 118.588 -2.891 RESID 116 (N): HA 4.930 4.930 4.427 0.503 RESID 116 (N): C 175.666 175.666 174.503 1.163 RESID 116 (N): CA 52.966 52.966 53.062 -0.096 RESID 116 (N): CB 39.101 39.101 38.180 0.921 RESID 116 (N): H 8.319 8.319 7.572 0.747 RESID 117 (D): N 118.852 118.852 124.559 -5.707 RESID 117 (D): HA 4.291 4.291 4.608 -0.317 RESID 117 (D): CA 54.398 54.398 55.675 -1.276 RESID 117 (D): H 7.623 7.623 7.736 -0.113 RESID 118 (G): N 108.732 108.732 108.707 0.025 RESID 118 (G): C 176.672 176.672 175.297 1.375 RESID 118 (G): CA 45.699 45.699 47.418 -1.719 RESID 118 (G): H 8.589 8.589 8.815 -0.226 RESID 119 (T): N 116.328 116.328 110.466 5.862 RESID 119 (T): HA 3.826 3.826 3.919 -0.093 RESID 119 (T): C 179.237 179.237 175.713 3.524 RESID 119 (T): CA 65.725 65.725 63.740 1.985 RESID 119 (T): CB 69.060 69.060 68.738 0.322 RESID 119 (T): H 8.827 8.827 7.981 0.846 RESID 120 (E): N 127.137 127.137 121.741 5.396 RESID 120 (E): HA 2.222 2.222 3.246 -1.024 RESID 120 (E): C 177.416 177.416 177.912 -0.496 RESID 120 (E): CA 59.576 59.576 59.237 0.339 RESID 120 (E): H 8.719 8.719 8.171 0.548 RESID 121 (Q): N 117.420 117.420 117.554 -0.134 RESID 121 (Q): HA 4.233 4.233 4.247 -0.014 RESID 121 (Q): C 178.081 178.081 177.673 0.408 RESID 121 (Q): CA 59.728 59.728 57.247 2.481 RESID 121 (Q): CB 27.025 27.025 28.633 -1.607 RESID 121 (Q): H 7.778 7.778 7.831 -0.053 RESID 122 (A): N 121.070 121.070 122.848 -1.778 RESID 122 (A): HA 4.063 4.063 4.250 -0.187 RESID 122 (A): C 180.410 180.410 179.078 1.332 RESID 122 (A): CA 55.013 55.013 54.383 0.630 RESID 122 (A): CB 18.039 18.039 18.360 -0.321 RESID 122 (A): H 7.773 7.773 7.070 0.703 RESID 123 (L): N 118.605 118.605 121.347 -2.742 RESID 123 (L): HA 4.067 4.067 4.264 -0.197 RESID 123 (L): C 178.651 178.651 178.356 0.295 RESID 123 (L): CA 57.624 57.624 57.602 0.021 RESID 123 (L): CB 40.392 40.392 41.960 -1.568 RESID 123 (L): H 7.185 7.185 7.421 -0.236 RESID 124 (L): N 120.280 120.280 119.525 0.755 RESID 124 (L): HA 3.960 3.960 4.014 -0.054 RESID 124 (L): C 179.228 179.228 178.463 0.765 RESID 124 (L): CA 58.625 58.625 58.325 0.300 RESID 124 (L): CB 41.753 41.753 41.780 -0.027 RESID 124 (L): H 8.513 8.513 7.702 0.811 RESID 125 (E): N 118.247 118.247 118.836 -0.589 RESID 125 (E): HA 3.941 3.941 4.042 -0.101 RESID 125 (E): C 176.250 176.250 178.947 -2.697 RESID 125 (E): CA 59.513 59.513 59.496 0.017 RESID 125 (E): CB 32.896 32.896 29.199 3.697 RESID 125 (E): H 8.398 8.398 7.842 0.556 RESID 126 (E): N 118.526 118.526 119.404 -0.878 RESID 126 (E): HA 4.661 4.661 4.212 0.449 RESID 126 (E): C 180.722 180.722 179.302 1.420 RESID 126 (E): CA 58.824 58.824 58.900 -0.076 RESID 126 (E): CB 29.540 29.540 29.750 -0.210 RESID 126 (E): H 7.480 7.480 7.609 -0.129 RESID 127 (L): N 121.843 121.843 120.158 1.685 RESID 127 (L): HA 3.979 3.979 4.141 -0.162 RESID 127 (L): C 178.723 178.723 178.617 0.106 RESID 127 (L): CA 58.141 58.141 57.571 0.570 RESID 127 (L): CB 42.060 42.060 41.733 0.327 RESID 127 (L): H 8.580 8.580 8.482 0.098 RESID 128 (K): N 121.130 121.130 120.388 0.742 RESID 128 (K): HA 3.805 3.805 4.061 -0.256 RESID 128 (K): C 179.386 179.386 178.520 0.866 RESID 128 (K): CA 59.767 59.767 59.588 0.179 RESID 128 (K): CB 32.086 32.086 32.354 -0.268 RESID 128 (K): H 9.034 9.034 8.147 0.887 RESID 129 (A): N 123.054 123.054 122.291 0.763 RESID 129 (A): HA 4.168 4.168 4.232 -0.064 RESID 129 (A): C 181.182 181.182 179.724 1.458 RESID 129 (A): CA 54.822 54.822 54.949 -0.127 RESID 129 (A): CB 17.462 17.462 18.285 -0.823 RESID 129 (A): H 7.878 7.878 7.541 0.337 RESID 130 (L): N 121.009 121.009 119.103 1.906 RESID 130 (L): HA 3.984 3.984 4.009 -0.025 RESID 130 (L): C 177.426 177.426 178.303 -0.877 RESID 130 (L): CA 57.653 57.653 57.901 -0.248 RESID 130 (L): CB 40.935 40.935 41.966 -1.031 RESID 130 (L): H 7.564 7.564 7.638 -0.073 RESID 131 (D): N 120.652 120.652 119.104 1.548 RESID 131 (D): HA 4.144 4.144 4.687 -0.543 RESID 131 (D): C 177.697 177.697 178.746 -1.049 RESID 131 (D): CA 59.192 59.192 57.644 1.548 RESID 131 (D): CB 44.040 44.040 40.829 3.211 RESID 131 (D): H 8.426 8.426 8.377 0.049 RESID 132 (G): N 102.718 102.718 106.847 -4.129 RESID 132 (G): C 176.694 176.694 176.453 0.241 RESID 132 (G): CA 46.864 46.864 47.273 -0.409 RESID 132 (G): H 8.349 8.349 7.868 0.481 RESID 133 (H): N 122.295 122.295 121.628 0.667 RESID 133 (H): HA 4.125 4.125 4.516 -0.391 RESID 133 (H): C 177.935 177.935 177.519 0.416 RESID 133 (H): CA 60.850 60.850 59.141 1.709 RESID 133 (H): CB 31.196 31.196 30.387 0.809 RESID 133 (H): H 7.856 7.856 7.743 0.113 RESID 134 (L): N 119.514 119.514 120.624 -1.110 RESID 134 (L): HA 4.213 4.213 4.044 0.169 RESID 134 (L): C 178.328 178.328 178.178 0.150 RESID 134 (L): CA 56.394 56.394 57.660 -1.266 RESID 134 (L): CB 43.012 43.012 41.669 1.343 RESID 134 (L): H 8.257 8.257 7.652 0.605 RESID 135 (K): N 119.999 119.999 117.760 2.239 RESID 135 (K): HA 2.763 2.763 4.093 -1.330 RESID 135 (K): C 176.746 176.746 177.998 -1.252 RESID 135 (K): CA 59.281 59.281 58.893 0.388 RESID 135 (K): CB 32.223 32.223 32.052 0.171 RESID 135 (K): H 7.679 7.679 7.583 0.096 RESID 136 (V): N 112.493 112.493 119.577 -7.084 RESID 136 (V): HA 3.730 3.730 3.817 -0.087 RESID 136 (V): C 176.418 176.418 177.641 -1.223 RESID 136 (V): CA 62.940 62.940 64.839 -1.899 RESID 136 (V): CB 33.427 33.427 32.140 1.287 RESID 136 (V): H 6.428 6.428 7.662 -1.234 RESID 137 (H): N 117.159 117.159 116.223 0.936 RESID 137 (H): HA 4.490 4.490 4.481 0.009 RESID 137 (H): C 172.863 172.863 176.585 -3.722 RESID 137 (H): CA 55.224 55.224 58.085 -2.861 RESID 137 (H): CB 29.640 29.640 31.011 -1.371 RESID 137 (H): H 8.040 8.040 8.132 -0.092 RESID 138 (G): N 104.231 104.231 108.349 -4.118 RESID 138 (G): CA 44.931 44.931 44.669 0.262 RESID 138 (G): H 7.314 7.314 8.339 -1.025 RESID 139 (P): HA 4.655 4.655 4.462 0.193 RESID 139 (P): C 175.688 175.688 176.648 -0.960 RESID 139 (P): CA 64.247 64.247 62.016 2.231 RESID 139 (P): CB 34.522 34.522 32.460 2.062 RESID 140 (F): N 117.517 117.517 115.241 2.276 RESID 140 (F): HA 5.063 5.063 4.083 0.980 RESID 140 (F): C 176.165 176.165 178.150 -1.985 RESID 140 (F): CA 56.863 56.863 59.849 -2.986 RESID 140 (F): CB 38.670 38.670 38.958 -0.288 RESID 140 (F): H 8.326 8.326 7.953 0.373 RESID 141 (I): N 119.485 119.485 122.001 -2.516 RESID 141 (I): HA 5.563 5.563 3.555 2.008 RESID 141 (I): C 176.113 176.113 176.763 -0.650 RESID 141 (I): CA 66.078 66.078 64.466 1.613 RESID 141 (I): CB 35.729 35.729 37.953 -2.224 RESID 141 (I): H 9.250 9.250 8.803 0.447 RESID 142 (A): N 117.432 117.432 118.404 -0.972 RESID 142 (A): HA 4.269 4.269 3.654 0.615 RESID 142 (A): C 177.145 177.145 177.905 -0.760 RESID 142 (A): CA 49.064 49.064 52.584 -3.521 RESID 142 (A): CB 19.320 19.320 18.829 0.491 RESID 142 (A): H 9.176 9.176 7.867 1.309 RESID 143 (G): N 111.518 111.518 105.833 5.685 RESID 143 (G): C 173.768 173.768 173.799 -0.031 RESID 143 (G): CA 45.621 45.621 45.239 0.382 RESID 143 (G): H 7.535 7.535 8.088 -0.553 RESID 144 (E): N 121.721 121.721 117.942 3.779 RESID 144 (E): HA 3.996 3.996 4.494 -0.498 RESID 144 (E): C 176.140 176.140 175.090 1.050 RESID 144 (E): CA 58.355 58.355 56.533 1.822 RESID 144 (E): CB 30.601 30.601 32.122 -1.521 RESID 144 (E): H 8.597 8.597 8.465 0.132 RESID 145 (K): N 116.857 116.857 116.619 0.238 RESID 145 (K): HA 4.564 4.564 4.585 -0.021 RESID 145 (K): C 174.738 174.738 174.409 0.329 RESID 145 (K): CA 53.925 53.925 55.187 -1.262 RESID 145 (K): CB 34.238 34.238 34.584 -0.346 RESID 145 (K): H 7.804 7.804 7.694 0.110 RESID 146 (I): N 124.311 124.311 122.286 2.025 RESID 146 (I): HA 3.373 3.373 3.862 -0.489 RESID 146 (I): C 173.792 173.792 175.593 -1.801 RESID 146 (I): CA 60.869 60.869 62.222 -1.353 RESID 146 (I): CB 38.255 38.255 36.832 1.423 RESID 146 (I): H 7.642 7.642 8.279 -0.637 RESID 147 (T): N 115.527 115.527 116.431 -0.904 RESID 147 (T): HA 4.527 4.527 4.659 -0.132 RESID 147 (T): C 174.412 174.412 175.099 -0.687 RESID 147 (T): CA 60.360 60.360 59.212 1.148 RESID 147 (T): H 9.269 9.269 7.518 1.751 RESID 148 (A): N 122.973 122.973 121.696 1.277 RESID 148 (A): HA 5.150 5.150 4.029 1.121 RESID 148 (A): C 178.112 178.112 179.449 -1.337 RESID 148 (A): CA 55.486 55.486 54.887 0.599 RESID 148 (A): CB 18.679 18.679 18.399 0.280 RESID 148 (A): H 9.437 9.437 8.422 1.015 RESID 149 (V): N 118.259 118.259 118.009 0.250 RESID 149 (V): HA 4.539 4.539 3.634 0.905 RESID 149 (V): C 176.894 176.894 178.276 -1.382 RESID 149 (V): CA 65.622 65.622 66.530 -0.908 RESID 149 (V): CB 31.234 31.234 31.704 -0.470 RESID 149 (V): H 8.323 8.323 7.542 0.781 RESID 150 (D): N 120.174 120.174 120.471 -0.297 RESID 150 (D): HA 4.679 4.679 4.549 0.130 RESID 150 (D): C 177.676 177.676 178.626 -0.950 RESID 150 (D): CA 57.495 57.495 57.982 -0.487 RESID 150 (D): H 7.439 7.439 7.797 -0.358 RESID 151 (L): N 114.948 114.948 117.655 -2.707 RESID 151 (L): HA 4.034 4.034 4.078 -0.044 RESID 151 (L): C 176.209 176.209 177.960 -1.751 RESID 151 (L): CA 56.065 56.065 57.478 -1.413 RESID 151 (L): CB 38.974 38.974 41.676 -2.703 RESID 151 (L): H 7.155 7.155 8.066 -0.911 RESID 152 (S): N 108.625 108.625 114.585 -5.960 RESID 152 (S): HA 4.075 4.075 4.367 -0.292 RESID 152 (S): C 177.938 177.938 176.249 1.689 RESID 152 (S): CA 59.097 59.097 61.102 -2.005 RESID 152 (S): CB 63.736 63.736 63.710 0.026 RESID 152 (S): H 7.483 7.483 7.602 -0.119 RESID 153 (L): N 119.508 119.508 123.468 -3.960 RESID 153 (L): HA 3.650 3.650 4.658 -1.008 RESID 153 (L): C 179.297 179.297 177.942 1.355 RESID 153 (L): CA 57.196 57.196 56.601 0.595 RESID 153 (L): CB 42.440 42.440 41.895 0.545 RESID 153 (L): H 8.230 8.230 7.558 0.672 RESID 154 (A): N 120.719 120.719 122.784 -2.065 RESID 154 (A): HA 4.195 4.195 4.304 -0.109 RESID 154 (A): CA 57.740 57.740 57.047 0.693 RESID 154 (A): H 8.794 8.794 8.320 0.474 RESID 155 (P): HA 4.404 4.404 4.438 -0.034 RESID 155 (P): C 178.910 178.910 178.709 0.201 RESID 155 (P): CA 66.174 66.174 65.874 0.300 RESID 155 (P): CB 33.708 33.708 31.471 2.237 RESID 156 (K): N 113.941 113.941 117.621 -3.680 RESID 156 (K): HA 3.796 3.796 4.124 -0.328 RESID 156 (K): C 178.308 178.308 178.505 -0.197 RESID 156 (K): CA 60.006 60.006 57.187 2.819 RESID 156 (K): CB 33.227 33.227 31.986 1.241 RESID 156 (K): H 6.614 6.614 7.699 -1.085 RESID 157 (L): N 118.447 118.447 120.823 -2.376 RESID 157 (L): HA 4.158 4.158 3.617 0.541 RESID 157 (L): C 177.812 177.812 178.183 -0.371 RESID 157 (L): CA 57.313 57.313 57.565 -0.252 RESID 157 (L): CB 41.238 41.238 41.583 -0.345 RESID 157 (L): H 8.666 8.666 7.924 0.742 RESID 158 (Y): N 120.992 120.992 120.302 0.690 RESID 158 (Y): HA 4.526 4.526 4.073 0.453 RESID 158 (Y): C 176.573 176.573 177.522 -0.949 RESID 158 (Y): CA 60.699 60.699 62.224 -1.524 RESID 158 (Y): CB 38.360 38.360 38.551 -0.191 RESID 158 (Y): H 8.222 8.222 8.190 0.032 RESID 159 (H): N 117.511 117.511 116.865 0.646 RESID 159 (H): HA 4.961 4.961 4.068 0.893 RESID 159 (H): C 176.233 176.233 177.278 -1.045 RESID 159 (H): CA 62.362 62.362 58.559 3.803 RESID 159 (H): CB 33.064 33.064 30.339 2.725 RESID 159 (H): H 7.894 7.894 7.701 0.193 RESID 160 (L): N 118.595 118.595 121.793 -3.198 RESID 160 (L): HA 3.924 3.924 4.010 -0.086 RESID 160 (L): C 181.631 181.631 178.160 3.471 RESID 160 (L): CA 58.364 58.364 58.255 0.109 RESID 160 (L): CB 42.742 42.742 41.633 1.109 RESID 160 (L): H 7.473 7.473 8.086 -0.613 RESID 161 (E): N 118.293 118.293 117.161 1.132 RESID 161 (E): HA 3.939 3.939 3.988 -0.049 RESID 161 (E): C 180.563 180.563 179.232 1.331 RESID 161 (E): CA 59.923 59.923 59.001 0.922 RESID 161 (E): CB 29.495 29.495 29.389 0.106 RESID 161 (E): H 8.316 8.316 7.908 0.408 RESID 162 (V): N 119.129 119.129 114.927 4.202 RESID 162 (V): HA 3.513 3.513 4.020 -0.507 RESID 162 (V): C 179.398 179.398 177.623 1.775 RESID 162 (V): CA 65.808 65.808 65.299 0.509 RESID 162 (V): CB 32.958 32.958 31.520 1.438 RESID 162 (V): H 8.397 8.397 7.298 1.099 RESID 163 (A): N 120.742 120.742 123.744 -3.002 RESID 163 (A): HA 4.206 4.206 4.219 -0.013 RESID 163 (A): C 180.515 180.515 179.355 1.160 RESID 163 (A): CA 55.827 55.827 55.291 0.536 RESID 163 (A): CB 17.682 17.682 18.772 -1.090 RESID 163 (A): H 9.277 9.277 7.697 1.580 RESID 164 (L): N 115.458 115.458 119.917 -4.459 RESID 164 (L): HA 4.109 4.109 4.192 -0.083 RESID 164 (L): C 181.204 181.204 179.244 1.960 RESID 164 (L): CA 58.640 58.640 57.638 1.002 RESID 164 (L): CB 39.383 39.383 41.794 -2.412 RESID 164 (L): H 8.525 8.525 8.179 0.346 RESID 165 (G): N 107.554 107.554 104.699 2.855 RESID 165 (G): C 174.685 174.685 175.271 -0.586 RESID 165 (G): CA 47.944 47.944 47.038 0.906 RESID 165 (G): H 7.708 7.708 8.112 -0.404 RESID 166 (H): N 117.417 117.417 118.226 -0.809 RESID 166 (H): C 176.322 176.322 176.673 -0.351 RESID 166 (H): CA 59.279 59.279 58.414 0.865 RESID 166 (H): CB 30.116 30.116 30.539 -0.423 RESID 166 (H): H 7.736 7.736 7.586 0.150 RESID 167 (F): N 112.250 112.250 119.340 -7.090 RESID 167 (F): HA 4.102 4.102 4.456 -0.354 RESID 167 (F): C 176.903 176.903 176.336 0.567 RESID 167 (F): CA 61.180 61.180 60.730 0.450 RESID 167 (F): CB 38.985 38.985 40.431 -1.446 RESID 167 (F): H 8.760 8.760 8.396 0.364 RESID 168 (K): N 113.086 113.086 119.835 -6.749 RESID 168 (K): HA 4.519 4.519 4.605 -0.086 RESID 168 (K): C 174.898 174.898 175.161 -0.263 RESID 168 (K): CA 54.591 54.591 55.115 -0.524 RESID 168 (K): CB 33.979 33.979 32.242 1.737 RESID 168 (K): H 7.000 7.000 7.657 -0.657 RESID 169 (N): N 117.959 117.959 120.704 -2.745 RESID 169 (N): HA 4.655 4.655 4.733 -0.078 RESID 169 (N): C 173.795 173.795 174.957 -1.162 RESID 169 (N): CA 54.057 54.057 54.618 -0.561 RESID 169 (N): CB 37.434 37.434 38.365 -0.931 RESID 169 (N): H 7.102 7.102 8.309 -1.207 RESID 170 (W): N 121.790 121.790 129.569 -7.779 RESID 170 (W): HA 5.407 5.407 4.879 0.528 RESID 170 (W): CA 56.113 56.113 54.461 1.652 RESID 170 (W): H 7.586 7.586 8.135 -0.549 RESID 171 (P): HA 4.836 4.836 4.436 0.400 RESID 172 (I): N 119.720 119.720 121.140 -1.420 RESID 172 (I): HA 4.198 4.198 3.914 0.284 RESID 172 (I): H 7.789 7.789 8.196 -0.407 RESID 173 (P): HA 4.047 4.047 4.406 -0.359 RESID 173 (P): C 176.498 176.498 176.878 -0.380 RESID 173 (P): CA 63.599 63.599 62.018 1.581 RESID 173 (P): CB 32.556 32.556 32.627 -0.071 RESID 174 (D): N 119.281 119.281 119.586 -0.305 RESID 174 (D): HA 3.941 3.941 4.358 -0.417 RESID 174 (D): C 175.920 175.920 177.038 -1.118 RESID 174 (D): CA 55.465 55.465 55.847 -0.383 RESID 174 (D): CB 40.391 40.391 40.086 0.305 RESID 174 (D): H 7.762 7.762 8.614 -0.852 RESID 175 (N): N 112.280 112.280 117.623 -5.343 RESID 175 (N): HA 4.434 4.434 4.568 -0.134 RESID 175 (N): C 176.651 176.651 175.927 0.724 RESID 175 (N): CA 53.285 53.285 54.794 -1.509 RESID 175 (N): CB 36.894 36.894 38.587 -1.693 RESID 175 (N): H 7.679 7.679 8.391 -0.712 RESID 176 (L): N 125.607 125.607 122.001 3.606 RESID 176 (L): HA 4.540 4.540 4.725 -0.185 RESID 176 (L): C 176.867 176.867 176.371 0.496 RESID 176 (L): CA 52.495 52.495 53.756 -1.261 RESID 176 (L): CB 38.112 38.112 39.703 -1.591 RESID 176 (L): H 7.607 7.607 7.612 -0.005 RESID 177 (T): N 110.739 110.739 119.056 -8.317 RESID 177 (T): HA 3.445 3.445 3.877 -0.432 RESID 177 (T): C 176.685 176.685 175.754 0.931 RESID 177 (T): CA 65.191 65.191 67.431 -2.240 RESID 177 (T): CB 68.505 68.505 68.721 -0.216 RESID 177 (T): H 7.488 7.488 8.015 -0.527 RESID 178 (H): N 122.244 122.244 121.558 0.686 RESID 178 (H): HA 4.171 4.171 4.089 0.082 RESID 178 (H): C 178.859 178.859 177.179 1.680 RESID 178 (H): CA 59.568 59.568 59.791 -0.223 RESID 178 (H): CB 28.247 28.247 29.913 -1.666 RESID 178 (H): H 9.053 9.053 8.484 0.569 RESID 179 (V): N 123.441 123.441 119.222 4.219 RESID 179 (V): HA 3.423 3.423 3.478 -0.055 RESID 179 (V): C 176.945 176.945 178.292 -1.347 RESID 179 (V): CA 66.972 66.972 65.661 1.311 RESID 179 (V): CB 31.530 31.530 31.584 -0.054 RESID 179 (V): H 8.326 8.326 7.338 0.988 RESID 180 (L): N 118.738 118.738 119.923 -1.185 RESID 180 (L): HA 3.832 3.832 3.922 -0.090 RESID 180 (L): C 179.703 179.703 178.286 1.417 RESID 180 (L): CA 58.392 58.392 57.973 0.419 RESID 180 (L): CB 40.831 40.831 41.612 -0.781 RESID 180 (L): H 8.101 8.101 8.007 0.094 RESID 181 (N): N 118.392 118.392 117.873 0.519 RESID 181 (N): HA 4.211 4.211 4.373 -0.162 RESID 181 (N): C 176.060 176.060 177.816 -1.756 RESID 181 (N): CA 56.132 56.132 56.628 -0.496 RESID 181 (N): CB 38.629 38.629 38.983 -0.354 RESID 181 (N): H 7.792 7.792 8.048 -0.256 RESID 182 (Y): N 123.053 123.053 118.875 4.178 RESID 182 (Y): HA 4.108 4.108 4.495 -0.387 RESID 182 (Y): C 176.505 176.505 177.555 -1.050 RESID 182 (Y): CA 60.637 60.637 59.601 1.036 RESID 182 (Y): CB 40.559 40.559 38.111 2.448 RESID 182 (Y): H 7.791 7.791 8.405 -0.614 RESID 183 (I): N 115.660 115.660 121.201 -5.541 RESID 183 (I): HA 4.360 4.360 3.111 1.249 RESID 183 (I): C 178.560 178.560 177.635 0.925 RESID 183 (I): CA 65.564 65.564 64.976 0.588 RESID 183 (I): CB 37.001 37.001 37.371 -0.370 RESID 183 (I): H 8.047 8.047 7.517 0.530 RESID 184 (K): N 118.817 118.817 120.379 -1.562 RESID 184 (K): HA 3.193 3.193 3.979 -0.786 RESID 184 (K): C 179.627 179.627 179.153 0.474 RESID 184 (K): CA 59.318 59.318 59.706 -0.388 RESID 184 (K): CB 31.946 31.946 32.242 -0.296 RESID 184 (K): H 7.138 7.138 7.413 -0.275 RESID 185 (L): N 119.945 119.945 119.101 0.844 RESID 185 (L): HA 4.546 4.546 4.094 0.452 RESID 185 (L): C 179.984 179.984 179.537 0.447 RESID 185 (L): CA 57.394 57.394 57.646 -0.252 RESID 185 (L): CB 42.484 42.484 42.058 0.426 RESID 185 (L): H 7.714 7.714 7.386 0.328 RESID 186 (L): N 119.830 119.830 119.550 0.280 RESID 186 (L): HA 3.676 3.676 3.686 -0.010 RESID 186 (L): C 173.819 173.819 179.143 -5.324 RESID 186 (L): CA 57.337 57.337 57.116 0.221 RESID 186 (L): CB 42.114 42.114 41.192 0.922 RESID 186 (L): H 8.136 8.136 7.712 0.424 RESID 187 (F): N 114.822 114.822 118.526 -3.704 RESID 187 (F): HA 3.792 3.792 4.142 -0.350 RESID 187 (F): C 176.955 176.955 175.285 1.670 RESID 187 (F): CA 55.108 55.108 59.828 -4.720 RESID 187 (F): CB 35.306 35.306 39.989 -4.683 RESID 187 (F): H 8.383 8.383 7.694 0.690 RESID 188 (S): N 110.000 110.000 112.195 -2.195 RESID 188 (S): HA 4.315 4.315 4.518 -0.203 RESID 188 (S): C 174.521 174.521 173.318 1.203 RESID 188 (S): CA 58.577 58.577 57.252 1.325 RESID 188 (S): CB 64.097 64.097 62.579 1.518 RESID 188 (S): H 7.224 7.224 7.515 -0.291 RESID 189 (R): N 122.611 122.611 124.072 -1.461 RESID 189 (R): HA 4.161 4.161 4.627 -0.466 RESID 189 (R): C 174.047 174.047 176.732 -2.685 RESID 189 (R): CA 57.181 57.181 55.026 2.155 RESID 189 (R): CB 31.192 31.192 32.282 -1.090 RESID 189 (R): H 7.250 7.250 8.228 -0.978 RESID 190 (E): N 125.134 125.134 123.638 1.496 RESID 190 (E): HA 3.858 3.858 3.963 -0.105 RESID 190 (E): C 178.013 178.013 178.603 -0.590 RESID 190 (E): CA 59.803 59.803 60.272 -0.469 RESID 190 (E): CB 29.301 29.301 29.606 -0.305 RESID 190 (E): H 9.003 9.003 8.999 0.004 RESID 191 (S): N 112.425 112.425 114.851 -2.426 RESID 191 (S): HA 3.728 3.728 4.191 -0.463 RESID 191 (S): C 175.915 175.915 176.501 -0.586 RESID 191 (S): CA 60.694 60.694 61.453 -0.759 RESID 191 (S): H 8.447 8.447 8.518 -0.071 RESID 192 (F): N 126.030 126.030 123.107 2.923 RESID 192 (F): HA 3.455 3.455 4.513 -1.058 RESID 192 (F): C 176.537 176.537 177.118 -0.581 RESID 192 (F): CA 62.399 62.399 60.103 2.296 RESID 192 (F): CB 40.570 40.570 39.128 1.442 RESID 192 (F): H 6.843 6.843 7.555 -0.712 RESID 193 (K): N 118.657 118.657 119.286 -0.629 RESID 193 (K): HA 3.584 3.584 3.852 -0.268 RESID 193 (K): C 179.194 179.194 178.893 0.301 RESID 193 (K): CA 60.325 60.325 59.118 1.207 RESID 193 (K): CB 32.268 32.268 32.248 0.020 RESID 193 (K): H 8.176 8.176 8.278 -0.102 RESID 194 (K): N 113.957 113.957 117.218 -3.261 RESID 194 (K): HA 3.999 3.999 4.160 -0.161 RESID 194 (K): C 177.508 177.508 177.890 -0.382 RESID 194 (K): CA 58.029 58.029 58.444 -0.415 RESID 194 (K): CB 33.705 33.705 32.911 0.794 RESID 194 (K): H 7.980 7.980 7.530 0.450 RESID 195 (T): N 105.020 105.020 109.958 -4.938 RESID 195 (T): HA 4.135 4.135 4.216 -0.081 RESID 195 (T): C 172.172 172.172 174.851 -2.679 RESID 195 (T): CA 60.781 60.781 61.893 -1.112 RESID 195 (T): CB 70.416 70.416 69.493 0.923 RESID 195 (T): H 6.915 6.915 7.558 -0.643 RESID 196 (R): N 120.967 120.967 120.987 -0.020 RESID 196 (R): HA 3.633 3.633 3.731 -0.098 RESID 196 (R): C 174.829 174.829 175.304 -0.475 RESID 196 (R): CA 54.929 54.929 55.795 -0.866 RESID 196 (R): CB 29.579 29.579 30.402 -0.823 RESID 196 (R): H 6.840 6.840 7.274 -0.434 RESID 197 (A): N 125.988 125.988 125.653 0.335 RESID 197 (A): HA 3.620 3.620 4.369 -0.749 RESID 197 (A): C 176.655 176.655 176.960 -0.305 RESID 197 (A): CA 49.903 49.903 51.475 -1.572 RESID 197 (A): CB 19.320 19.320 20.554 -1.234 RESID 197 (A): H 8.141 8.141 7.923 0.217 RESID 198 (A): N 125.248 125.248 121.991 3.257 RESID 198 (A): HA 4.036 4.036 4.508 -0.472 RESID 198 (A): C 178.829 178.829 178.347 0.482 RESID 198 (A): CA 52.408 52.408 51.800 0.609 RESID 198 (A): CB 18.181 18.181 19.798 -1.617 RESID 198 (A): H 9.117 9.117 8.805 0.312 RESID 199 (E): N 125.038 125.038 123.644 1.394 RESID 199 (E): HA 4.177 4.177 3.933 0.244 RESID 199 (E): C 178.385 178.385 178.735 -0.350 RESID 199 (E): CA 62.031 62.031 60.032 1.999 RESID 199 (E): CB 28.399 28.399 29.603 -1.204 RESID 199 (E): H 9.882 9.882 8.975 0.907 RESID 200 (E): N 114.747 114.747 118.148 -3.401 RESID 200 (E): HA 3.769 3.769 3.927 -0.158 RESID 200 (E): C 178.560 178.560 178.373 0.187 RESID 200 (E): CA 58.987 58.987 58.994 -0.007 RESID 200 (E): CB 28.130 28.130 29.238 -1.108 RESID 200 (E): H 9.287 9.287 8.789 0.498 RESID 201 (H): N 121.036 121.036 114.218 6.818 RESID 201 (H): HA 4.659 4.659 4.640 0.019 RESID 201 (H): C 178.727 178.727 176.834 1.893 RESID 201 (H): CA 57.886 57.886 57.589 0.297 RESID 201 (H): CB 30.554 30.554 29.920 0.634 RESID 201 (H): H 7.402 7.402 7.800 -0.398 RESID 202 (V): N 124.600 124.600 121.147 3.453 RESID 202 (V): HA 3.822 3.822 3.919 -0.097 RESID 202 (V): CA 66.065 66.065 65.609 0.456 RESID 202 (V): CB 31.630 31.630 32.397 -0.767 RESID 202 (V): H 7.602 7.602 7.562 0.040 RESID 203 (I): N 118.818 118.818 120.923 -2.105 RESID 203 (I): HA 4.718 4.718 3.944 0.774 RESID 203 (I): C 178.344 178.344 177.212 1.132 RESID 203 (I): CA 66.169 66.169 65.782 0.387 RESID 203 (I): CB 32.556 32.556 38.191 -5.635 RESID 203 (I): H 8.037 8.037 8.052 -0.015 RESID 204 (A): N 119.499 119.499 119.387 0.112 RESID 204 (A): HA 3.949 3.949 4.631 -0.682 RESID 204 (A): C 180.157 180.157 177.351 2.806 RESID 204 (A): CA 54.811 54.811 52.256 2.555 RESID 204 (A): CB 18.505 18.505 18.057 0.448 RESID 204 (A): H 7.783 7.783 8.004 -0.221 RESID 205 (G): N 103.052 103.052 107.034 -3.982 RESID 205 (G): C 176.036 176.036 174.499 1.537 RESID 205 (G): CA 46.224 46.224 45.266 0.958 RESID 205 (G): H 7.631 7.631 7.566 0.065 RESID 206 (W): N 118.700 118.700 122.651 -3.951 RESID 206 (W): HA 4.512 4.512 4.857 -0.345 RESID 206 (W): CA 58.953 58.953 59.335 -0.382 RESID 206 (W): H 7.606 7.606 8.101 -0.495 RESID 208 (P): C 175.934 175.934 178.280 -2.346 RESID 208 (P): CA 64.682 64.682 64.826 -0.144 RESID 208 (P): CB 32.811 32.811 31.354 1.457 RESID 209 (K): N 115.918 115.918 118.949 -3.031 RESID 209 (K): HA 4.519 4.519 3.984 0.535 RESID 209 (K): H 7.627 7.627 7.547 0.080 RESID 210 (V): HA 3.551 3.551 3.579 -0.028 RESID 210 (V): C 179.017 179.017 177.314 1.703 RESID 211 (N): N 115.675 115.675 117.181 -1.506 RESID 211 (N): C 174.428 174.428 174.842 -0.414 RESID 211 (N): CA 52.521 52.521 54.910 -2.389 RESID 211 (N): CB 38.698 38.698 39.628 -0.930 RESID 211 (N): H 8.301 8.301 7.796 0.505 N HA C CA CB H RESID 3 (L): 0.849 -0.735 -0.259 1.565 -2.543 0.282 RESID 4 (E): 2.724 0.779 0.284 -0.627 0.138 -0.642 RESID 5 (I): -0.944 1.228 -1.138 -1.169 0.741 0.910 RESID 6 (C): -1.976 0.511 0.561 0.216 -0.168 0.561 RESID 7 (V): -6.655 0.611 -1.245 -1.011 0.145 0.455 RESID 8 (K): 2.028 0.052 0.301 -0.248 0.863 -1.489 RESID 9 (A): 4.724 -0.012 -0.862 -0.429 -0.055 0.242 RESID 10 (A): -0.526 -0.522 -2.065 0.712 -2.882 0.213 RESID 11 (V): 3.715 0.191 -0.345 1.006 -0.731 0.176 RESID 12 (G): 1.179 ----- 0.128 -0.104 ----- 0.202 RESID 13 (A): 0.122 -0.009 ----- -0.180 ----- -0.062 RESID 14 (P): ----- -0.231 -0.442 1.149 2.161 ----- RESID 15 (N): -5.344 -0.100 -1.397 -0.872 -3.252 -0.028 RESID 16 (I): 1.143 -0.241 -1.383 -1.488 -0.440 0.746 RESID 17 (L): 4.169 -0.827 -1.851 1.745 -0.138 -0.208 RESID 18 (G): 4.422 ----- -3.187 1.032 ----- -0.235 RESID 19 (D): -6.310 -0.135 0.314 -0.143 4.341 -0.360 RESID 20 (C): 5.738 -0.338 ----- 2.558 ----- 0.352 RESID 21 (P): ----- -0.076 1.270 -0.732 -0.127 ----- RESID 22 (F): 16.735 -0.195 1.502 2.223 1.524 2.337 RESID 23 (C): 5.823 1.463 1.107 1.513 2.378 2.023 RESID 24 (Q): 1.375 0.706 1.403 1.516 ----- 0.244 RESID 25 (R): -2.046 0.255 -2.359 ----- ----- 0.061 RESID 26 (V): 2.178 -0.346 -1.547 ----- ----- -0.183 RESID 27 (L): -1.538 -0.179 0.006 ----- ----- 0.808 RESID 28 (L): -2.447 -0.168 0.257 ----- ----- 1.468 RESID 29 (S): -1.087 -0.333 -2.548 ----- ----- -0.598 RESID 30 (L): -2.039 -1.018 0.321 ----- ----- 0.341 RESID 31 (E): -2.945 0.942 3.133 0.049 0.084 0.615 RESID 32 (E): 0.452 -0.224 -0.087 0.755 -0.990 0.813 RESID 33 (K): -1.388 -0.173 -1.521 -0.296 0.884 0.030 RESID 34 (K): -0.541 -0.224 -0.664 -0.062 -0.716 -0.042 RESID 35 (I): 5.868 -0.335 ----- 0.437 ----- 0.472 RESID 36 (P): ----- -0.934 0.868 -0.068 0.069 ----- RESID 37 (Y): 0.978 0.353 -0.805 -0.811 1.188 -0.371 RESID 38 (K): -1.512 0.043 -1.330 -1.986 1.472 -0.180 RESID 39 (S): 4.801 0.671 0.321 -1.504 ----- 0.333 RESID 40 (H): 4.034 -0.095 1.819 -1.310 -1.720 0.541 RESID 41 (L): 3.566 0.153 -1.145 -2.394 -1.067 0.293 RESID 42 (I): 2.398 0.055 -0.771 -3.371 1.255 0.492 RESID 43 (N): 0.316 -0.129 0.948 -1.303 -0.411 -0.177 RESID 44 (L): 3.123 -0.355 0.558 0.675 -0.890 0.178 RESID 45 (G): -3.880 ----- -0.770 0.102 ----- -0.610 RESID 46 (D): -0.735 -0.208 -1.289 -0.641 -0.606 -0.430 RESID 47 (K): -2.177 -0.959 ----- 1.682 ----- 0.695 RESID 48 (P): ----- -0.091 0.155 -0.941 -0.390 ----- RESID 49 (Q): 3.788 -0.393 0.184 -0.161 -0.650 0.009 RESID 50 (W): -5.000 -0.091 ----- -2.361 -1.807 -0.427 RESID 51 (F): 5.494 -0.511 -2.446 -0.756 0.076 -1.607 RESID 52 (L): 0.696 -0.555 0.359 -1.301 -0.984 -0.919 RESID 53 (E): -4.144 -0.332 -0.763 -0.425 -0.544 -0.581 RESID 54 (I): -2.052 0.749 0.626 -8.023 2.945 -0.466 RESID 55 (S): 0.016 -0.340 ----- -1.998 ----- -0.481 RESID 56 (P): ----- -0.279 1.236 0.493 -0.098 ----- RESID 57 (E): -1.401 -0.395 0.388 0.512 -0.662 0.357 RESID 58 (G): 1.699 ----- -0.771 0.423 ----- 0.720 RESID 59 (K): -0.121 -0.136 0.867 0.545 1.447 -1.023 RESID 60 (V): -11.275 -0.317 ----- -0.647 ----- 0.301 RESID 61 (P): ----- 0.344 -0.273 -1.588 ----- ----- RESID 62 (V): -0.327 -0.937 0.364 1.867 -0.438 -0.564 RESID 63 (V): 10.276 0.841 -1.648 -0.687 2.284 1.181 RESID 64 (K): 3.942 -1.046 -1.571 -0.149 -2.456 -0.265 RESID 65 (I): 5.370 -0.247 -0.762 -0.435 -1.234 0.235 RESID 66 (D): -0.694 ----- -0.765 0.722 -1.075 -0.099 RESID 67 (D): -0.335 -0.291 0.032 -0.455 0.188 -0.094 RESID 68 (K): 2.756 0.627 0.037 0.062 -0.836 0.203 RESID 69 (W): 1.339 -0.844 0.788 1.559 -2.519 0.564 RESID 70 (V): 11.966 -0.540 -0.186 2.586 -0.984 1.268 RESID 71 (A): 5.009 0.427 0.790 -1.293 1.896 -0.149 RESID 72 (D): -9.913 -0.532 0.732 3.017 -2.655 -0.163 RESID 73 (S): 5.660 0.884 -0.792 2.865 -33.370 0.996 RESID 74 (D): -0.910 -0.433 0.474 1.956 0.014 -0.478 RESID 75 (V): 0.541 -0.135 1.637 -0.129 -2.333 -0.354 RESID 76 (I): 0.099 -0.693 0.586 1.713 0.748 0.830 RESID 77 (V): -6.149 -0.144 0.842 1.542 -1.655 0.631 RESID 78 (G): 0.022 ----- 0.478 -0.342 ----- -0.689 RESID 79 (I): 2.703 -0.047 1.583 1.025 ----- 0.319 RESID 80 (L): -3.996 -0.197 0.269 -0.387 0.013 0.664 RESID 81 (E): 0.411 -0.309 -2.241 -0.807 0.452 -0.599 RESID 82 (E): -2.415 -0.215 1.092 -0.052 0.222 -0.316 RESID 83 (K): -0.790 -0.400 0.573 2.191 0.905 0.497 RESID 84 (N): -5.685 0.214 ----- 0.040 ----- 0.188 RESID 85 (P): ----- -0.019 ----- ----- ----- ----- RESID 88 (P): ----- -0.010 1.913 0.938 -0.770 ----- RESID 89 (L): 2.161 -0.147 0.388 -1.303 0.985 1.381 RESID 90 (A): -5.323 -0.509 1.024 1.518 1.122 -1.347 RESID 91 (T): 4.714 -0.238 ----- 2.094 ----- 1.075 RESID 92 (P): ----- 0.176 ----- ----- ----- ----- RESID 93 (P): ----- -0.604 0.343 3.617 -1.942 ----- RESID 94 (E): -1.756 0.023 -1.170 -0.744 -1.320 1.027 RESID 95 (F): 1.097 0.670 -2.243 -5.736 1.636 0.016 RESID 96 (A): -0.954 -0.378 -0.347 0.291 0.274 -0.820 RESID 97 (S): -5.081 0.258 -1.791 -3.604 1.460 0.936 RESID 98 (V): 3.304 -0.308 -1.707 -1.304 -1.080 -0.815 RESID 99 (G): 5.424 ----- 1.492 -2.191 ----- 0.666 RESID 100 (S): 0.155 -0.521 0.412 1.199 0.743 -0.172 RESID 101 (K): -1.900 0.264 -0.080 -3.038 -0.947 1.406 RESID 102 (I): 2.777 0.173 -1.768 2.173 ----- 0.519 RESID 103 (F): -0.912 ----- ----- 0.087 ----- 1.198 RESID 104 (P): ----- -0.303 0.955 0.416 -0.801 ----- RESID 105 (S): -3.728 0.118 0.781 1.060 ----- -0.753 RESID 106 (F): 9.169 -0.301 -2.557 -0.266 -1.278 0.963 RESID 107 (V): 0.910 -1.347 -0.512 0.298 0.182 0.969 RESID 108 (K): -4.894 -0.192 0.024 -0.069 0.530 -0.129 RESID 109 (F): 1.969 0.437 -0.948 -2.650 0.798 -0.454 RESID 110 (L): 2.548 -1.266 -1.186 -0.088 -1.292 0.853 RESID 111 (K): -6.680 -0.517 -1.347 -0.874 0.334 -0.568 RESID 112 (S): 0.592 -0.395 2.913 0.278 -0.938 -0.648 RESID 113 (K): 2.839 -0.018 -0.646 -0.790 0.397 0.399 RESID 114 (D): -1.656 0.381 ----- -2.771 ----- 0.246 RESID 115 (P): ----- 0.027 1.651 0.450 2.095 ----- RESID 116 (N): -2.891 0.503 1.163 -0.096 0.921 0.747 RESID 117 (D): -5.707 -0.317 ----- -1.276 ----- -0.113 RESID 118 (G): 0.025 ----- 1.375 -1.719 ----- -0.226 RESID 119 (T): 5.862 -0.093 3.524 1.985 0.322 0.846 RESID 120 (E): 5.396 -1.024 -0.496 0.339 ----- 0.548 RESID 121 (Q): -0.134 -0.014 0.408 2.481 -1.607 -0.053 RESID 122 (A): -1.778 -0.187 1.332 0.630 -0.321 0.703 RESID 123 (L): -2.742 -0.197 0.295 0.021 -1.568 -0.236 RESID 124 (L): 0.755 -0.054 0.765 0.300 -0.027 0.811 RESID 125 (E): -0.589 -0.101 -2.697 0.017 3.697 0.556 RESID 126 (E): -0.878 0.449 1.420 -0.076 -0.210 -0.129 RESID 127 (L): 1.685 -0.162 0.106 0.570 0.327 0.098 RESID 128 (K): 0.742 -0.256 0.866 0.179 -0.268 0.887 RESID 129 (A): 0.763 -0.064 1.458 -0.127 -0.823 0.337 RESID 130 (L): 1.906 -0.025 -0.877 -0.248 -1.031 -0.073 RESID 131 (D): 1.548 -0.543 -1.049 1.548 3.211 0.049 RESID 132 (G): -4.129 ----- 0.241 -0.409 ----- 0.481 RESID 133 (H): 0.667 -0.391 0.416 1.709 0.809 0.113 RESID 134 (L): -1.110 0.169 0.150 -1.266 1.343 0.605 RESID 135 (K): 2.239 -1.330 -1.252 0.388 0.171 0.096 RESID 136 (V): -7.084 -0.087 -1.223 -1.899 1.287 -1.234 RESID 137 (H): 0.936 0.009 -3.722 -2.861 -1.371 -0.092 RESID 138 (G): -4.118 ----- ----- 0.262 ----- -1.025 RESID 139 (P): ----- 0.193 -0.960 2.231 2.062 ----- RESID 140 (F): 2.276 0.980 -1.985 -2.986 -0.288 0.373 RESID 141 (I): -2.516 2.008 -0.650 1.613 -2.224 0.447 RESID 142 (A): -0.972 0.615 -0.760 -3.521 0.491 1.309 RESID 143 (G): 5.685 ----- -0.031 0.382 ----- -0.553 RESID 144 (E): 3.779 -0.498 1.050 1.822 -1.521 0.132 RESID 145 (K): 0.238 -0.021 0.329 -1.262 -0.346 0.110 RESID 146 (I): 2.025 -0.489 -1.801 -1.353 1.423 -0.637 RESID 147 (T): -0.904 -0.132 -0.687 1.148 ----- 1.751 RESID 148 (A): 1.277 1.121 -1.337 0.599 0.280 1.015 RESID 149 (V): 0.250 0.905 -1.382 -0.908 -0.470 0.781 RESID 150 (D): -0.297 0.130 -0.950 -0.487 ----- -0.358 RESID 151 (L): -2.707 -0.044 -1.751 -1.413 -2.703 -0.911 RESID 152 (S): -5.960 -0.292 1.689 -2.005 0.026 -0.119 RESID 153 (L): -3.960 -1.008 1.355 0.595 0.545 0.672 RESID 154 (A): -2.065 -0.109 ----- 0.693 ----- 0.474 RESID 155 (P): ----- -0.034 0.201 0.300 2.237 ----- RESID 156 (K): -3.680 -0.328 -0.197 2.819 1.241 -1.085 RESID 157 (L): -2.376 0.541 -0.371 -0.252 -0.345 0.742 RESID 158 (Y): 0.690 0.453 -0.949 -1.524 -0.191 0.032 RESID 159 (H): 0.646 0.893 -1.045 3.803 2.725 0.193 RESID 160 (L): -3.198 -0.086 3.471 0.109 1.109 -0.613 RESID 161 (E): 1.132 -0.049 1.331 0.922 0.106 0.408 RESID 162 (V): 4.202 -0.507 1.775 0.509 1.438 1.099 RESID 163 (A): -3.002 -0.013 1.160 0.536 -1.090 1.580 RESID 164 (L): -4.459 -0.083 1.960 1.002 -2.412 0.346 RESID 165 (G): 2.855 ----- -0.586 0.906 ----- -0.404 RESID 166 (H): -0.809 ----- -0.351 0.865 -0.423 0.150 RESID 167 (F): -7.090 -0.354 0.567 0.450 -1.446 0.364 RESID 168 (K): -6.749 -0.086 -0.263 -0.524 1.737 -0.657 RESID 169 (N): -2.745 -0.078 -1.162 -0.561 -0.931 -1.207 RESID 170 (W): -7.779 0.528 ----- 1.652 ----- -0.549 RESID 171 (P): ----- 0.400 ----- ----- ----- ----- RESID 172 (I): -1.420 0.284 ----- ----- ----- -0.407 RESID 173 (P): ----- -0.359 -0.380 1.581 -0.071 ----- RESID 174 (D): -0.305 -0.417 -1.118 -0.383 0.305 -0.852 RESID 175 (N): -5.343 -0.134 0.724 -1.509 -1.693 -0.712 RESID 176 (L): 3.606 -0.185 0.496 -1.261 -1.591 -0.005 RESID 177 (T): -8.317 -0.432 0.931 -2.240 -0.216 -0.527 RESID 178 (H): 0.686 0.082 1.680 -0.223 -1.666 0.569 RESID 179 (V): 4.219 -0.055 -1.347 1.311 -0.054 0.988 RESID 180 (L): -1.185 -0.090 1.417 0.419 -0.781 0.094 RESID 181 (N): 0.519 -0.162 -1.756 -0.496 -0.354 -0.256 RESID 182 (Y): 4.178 -0.387 -1.050 1.036 2.448 -0.614 RESID 183 (I): -5.541 1.249 0.925 0.588 -0.370 0.530 RESID 184 (K): -1.562 -0.786 0.474 -0.388 -0.296 -0.275 RESID 185 (L): 0.844 0.452 0.447 -0.252 0.426 0.328 RESID 186 (L): 0.280 -0.010 -5.324 0.221 0.922 0.424 RESID 187 (F): -3.704 -0.350 1.670 -4.720 -4.683 0.690 RESID 188 (S): -2.195 -0.203 1.203 1.325 1.518 -0.291 RESID 189 (R): -1.461 -0.466 -2.685 2.155 -1.090 -0.978 RESID 190 (E): 1.496 -0.105 -0.590 -0.469 -0.305 0.004 RESID 191 (S): -2.426 -0.463 -0.586 -0.759 ----- -0.071 RESID 192 (F): 2.923 -1.058 -0.581 2.296 1.442 -0.712 RESID 193 (K): -0.629 -0.268 0.301 1.207 0.020 -0.102 RESID 194 (K): -3.261 -0.161 -0.382 -0.415 0.794 0.450 RESID 195 (T): -4.938 -0.081 -2.679 -1.112 0.923 -0.643 RESID 196 (R): -0.020 -0.098 -0.475 -0.866 -0.823 -0.434 RESID 197 (A): 0.335 -0.749 -0.305 -1.572 -1.234 0.217 RESID 198 (A): 3.257 -0.472 0.482 0.609 -1.617 0.312 RESID 199 (E): 1.394 0.244 -0.350 1.999 -1.204 0.907 RESID 200 (E): -3.401 -0.158 0.187 -0.007 -1.108 0.498 RESID 201 (H): 6.818 0.019 1.893 0.297 0.634 -0.398 RESID 202 (V): 3.453 -0.097 ----- 0.456 -0.767 0.040 RESID 203 (I): -2.105 0.774 1.132 0.387 -5.635 -0.015 RESID 204 (A): 0.112 -0.682 2.806 2.555 0.448 -0.221 RESID 205 (G): -3.982 ----- 1.537 0.958 ----- 0.065 RESID 206 (W): -3.951 -0.345 ----- -0.382 ----- -0.495 RESID 208 (P): ----- ----- -2.346 -0.144 1.457 ----- RESID 209 (K): -3.031 0.535 ----- ----- ----- 0.080 RESID 210 (V): ----- -0.028 1.703 ----- ----- ----- RESID 211 (N): -1.506 ----- -0.414 -2.389 -0.930 0.505 DATA CS_STAT_INFO N RMS: 3.866 ppm Count: 188 Average Difference: 0.113 +/- 3.875 ppm DATA CS_STAT_INFO HA RMS: 0.512 ppm Count: 212 Average Difference: 0.058 +/- 0.510 ppm DATA CS_STAT_INFO C RMS: 1.374 ppm Count: 185 Average Difference: 0.119 +/- 1.373 ppm DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 195 Average Difference: 0.034 +/- 1.589 ppm DATA CS_STAT_INFO CB RMS: 3.025 ppm Count: 159 Average Difference: 0.342 +/- 3.015 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 188 Average Difference: -0.123 +/- 0.668 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.145 -0.297 RESID 2 (A): C 173.222 173.222 175.627 -2.405 RESID 2 (A): CA 51.367 51.367 52.846 -1.479 RESID 2 (A): CB 17.444 17.444 18.734 -1.290 RESID 3 (L): N 122.319 122.319 118.820 3.499 RESID 3 (L): HA 4.444 4.444 5.427 -0.983 RESID 3 (L): C 175.857 175.857 176.809 -0.952 RESID 3 (L): CA 55.803 55.803 53.876 1.927 RESID 3 (L): CB 42.463 42.463 46.093 -3.631 RESID 3 (L): H 8.213 8.213 8.062 0.151 RESID 4 (E): N 122.191 122.191 118.424 3.767 RESID 4 (E): HA 5.388 5.388 5.224 0.164 RESID 4 (E): C 174.434 174.434 175.112 -0.678 RESID 4 (E): CA 54.926 54.926 55.249 -0.324 RESID 4 (E): CB 33.875 33.875 34.526 -0.651 RESID 4 (E): H 7.559 7.559 8.323 -0.764 RESID 5 (I): N 118.743 118.743 120.956 -2.213 RESID 5 (I): HA 5.698 5.698 4.501 1.197 RESID 5 (I): C 173.632 173.632 174.276 -0.644 RESID 5 (I): CA 57.956 57.956 60.305 -2.349 RESID 5 (I): CB 42.474 42.474 41.369 1.105 RESID 5 (I): H 8.926 8.926 8.875 0.051 RESID 6 (C): N 124.294 124.294 127.902 -3.608 RESID 6 (C): HA 5.635 5.635 5.378 0.257 RESID 6 (C): C 174.149 174.149 173.129 1.020 RESID 6 (C): CA 57.738 57.738 56.608 1.130 RESID 6 (C): CB 29.415 29.415 28.739 0.676 RESID 6 (C): H 9.212 9.212 8.495 0.717 RESID 7 (V): N 112.896 112.896 122.488 -9.592 RESID 7 (V): HA 5.021 5.021 4.568 0.453 RESID 7 (V): C 172.892 172.892 173.829 -0.937 RESID 7 (V): CA 58.150 58.150 59.229 -1.079 RESID 7 (V): CB 35.177 35.177 35.457 -0.280 RESID 7 (V): H 8.603 8.603 8.703 -0.100 RESID 8 (K): N 122.147 122.147 122.673 -0.526 RESID 8 (K): HA 4.180 4.180 4.186 -0.006 RESID 8 (K): C 176.317 176.317 176.463 -0.146 RESID 8 (K): CA 57.123 57.123 56.947 0.176 RESID 8 (K): CB 33.884 33.884 33.002 0.882 RESID 8 (K): H 7.056 7.056 7.971 -0.915 RESID 9 (A): N 131.173 131.173 128.759 2.414 RESID 9 (A): HA 4.375 4.375 4.320 0.055 RESID 9 (A): C 176.185 176.185 176.925 -0.740 RESID 9 (A): CA 50.563 50.563 51.659 -1.096 RESID 9 (A): CB 19.909 19.909 19.872 0.037 RESID 9 (A): H 8.522 8.522 8.102 0.420 RESID 10 (A): N 123.972 123.972 122.318 1.654 RESID 10 (A): HA 3.816 3.816 4.291 -0.475 RESID 10 (A): C 175.228 175.228 177.663 -2.435 RESID 10 (A): CA 52.434 52.434 51.991 0.443 RESID 10 (A): CB 16.315 16.315 19.412 -3.097 RESID 10 (A): H 8.300 8.300 8.052 0.248 RESID 11 (V): N 126.998 126.998 124.512 2.486 RESID 11 (V): HA 4.015 4.015 3.800 0.215 RESID 11 (V): C 176.595 176.595 177.022 -0.427 RESID 11 (V): CA 65.137 65.137 64.245 0.892 RESID 11 (V): CB 30.902 30.902 31.781 -0.879 RESID 11 (V): H 8.891 8.891 8.850 0.041 RESID 12 (G): N 115.319 115.319 113.469 1.850 RESID 12 (G): C 173.856 173.856 173.646 0.210 RESID 12 (G): CA 44.932 44.932 45.053 -0.121 RESID 12 (G): H 8.724 8.724 8.631 0.093 RESID 13 (A): N 122.777 122.777 122.548 0.229 RESID 13 (A): HA 4.606 4.606 4.651 -0.045 RESID 13 (A): CA 50.275 50.275 50.485 -0.210 RESID 13 (A): H 7.484 7.484 7.477 0.007 RESID 14 (P): HA 4.210 4.210 4.388 -0.178 RESID 14 (P): C 175.142 175.142 176.084 -0.942 RESID 14 (P): CA 64.241 64.241 63.689 0.552 RESID 14 (P): CB 32.002 32.002 31.976 0.026 RESID 15 (N): N 113.015 113.015 117.079 -4.064 RESID 15 (N): HA 4.669 4.669 4.699 -0.030 RESID 15 (N): C 173.734 173.734 175.051 -1.317 RESID 15 (N): CA 52.463 52.463 53.442 -0.979 RESID 15 (N): CB 38.029 38.029 39.343 -1.314 RESID 15 (N): H 8.118 8.118 8.612 -0.494 RESID 16 (I): N 123.096 123.096 112.379 10.717 RESID 16 (I): HA 4.120 4.120 4.367 -0.247 RESID 16 (I): C 173.791 173.791 173.949 -0.158 RESID 16 (I): CA 59.097 59.097 59.350 -0.253 RESID 16 (I): CB 39.026 39.026 40.920 -1.894 RESID 16 (I): H 8.103 8.103 7.235 0.868 RESID 17 (L): N 127.361 127.361 122.318 5.043 RESID 17 (L): HA 3.671 3.671 4.703 -1.032 RESID 17 (L): C 174.960 174.960 176.238 -1.278 RESID 17 (L): CA 57.165 57.165 54.719 2.446 RESID 17 (L): CB 42.017 42.017 43.564 -1.547 RESID 17 (L): H 8.164 8.164 8.558 -0.394 RESID 18 (G): N 111.499 111.499 110.252 1.247 RESID 18 (G): C 171.844 171.844 172.824 -0.980 RESID 18 (G): CA 44.740 44.740 43.599 1.141 RESID 18 (G): H 7.777 7.777 8.251 -0.474 RESID 19 (D): N 111.392 111.392 120.357 -8.965 RESID 19 (D): HA 4.434 4.434 4.225 0.209 RESID 19 (D): C 175.221 175.221 175.135 0.086 RESID 19 (D): CA 53.177 53.177 55.694 -2.517 RESID 19 (D): CB 43.313 43.313 40.852 2.461 RESID 19 (D): H 8.337 8.337 8.069 0.268 RESID 20 (C): N 125.162 125.162 125.815 -0.653 RESID 20 (C): HA 4.515 4.515 4.667 -0.152 RESID 20 (C): CA 58.197 58.197 55.877 2.320 RESID 20 (C): H 7.851 7.851 7.782 0.069 RESID 21 (P): HA 4.025 4.025 4.055 -0.030 RESID 21 (P): C 178.610 178.610 175.728 2.882 RESID 21 (P): CA 64.429 64.429 64.097 0.332 RESID 21 (P): CB 31.806 31.806 31.542 0.264 RESID 22 (F): N 130.369 130.369 111.274 19.095 RESID 22 (F): HA 4.170 4.170 4.886 -0.716 RESID 22 (F): C 178.858 178.858 176.481 2.377 RESID 22 (F): CA 61.118 61.118 56.644 4.474 RESID 22 (F): CB 37.816 37.816 38.469 -0.653 RESID 22 (F): H 9.171 9.171 7.474 1.697 RESID 23 (C): N 126.329 126.329 120.587 5.742 RESID 23 (C): HA 5.487 5.487 4.141 1.346 RESID 23 (C): C 177.495 177.495 176.180 1.315 RESID 23 (C): CA 64.160 64.160 62.999 1.161 RESID 23 (C): CB 29.302 29.302 26.779 2.523 RESID 23 (C): H 10.200 10.200 7.915 2.285 RESID 24 (Q): N 119.585 119.585 117.475 2.110 RESID 24 (Q): HA 4.694 4.694 4.057 0.637 RESID 24 (Q): C 180.149 180.149 177.857 2.292 RESID 24 (Q): CA 59.793 59.793 58.288 1.505 RESID 24 (Q): H 8.490 8.490 8.805 -0.315 RESID 25 (R): N 118.568 118.568 119.840 -1.272 RESID 25 (R): HA 4.289 4.289 4.188 0.101 RESID 25 (R): C 176.331 176.331 178.424 -2.093 RESID 25 (R): H 7.476 7.476 7.687 -0.211 RESID 26 (V): N 118.806 118.806 120.662 -1.856 RESID 26 (V): HA 3.658 3.658 3.697 -0.039 RESID 26 (V): C 176.818 176.818 177.930 -1.112 RESID 26 (V): H 7.165 7.165 7.500 -0.335 RESID 27 (L): N 119.846 119.846 119.776 0.070 RESID 27 (L): HA 3.688 3.688 3.829 -0.141 RESID 27 (L): C 178.651 178.651 178.912 -0.261 RESID 27 (L): H 8.147 8.147 7.299 0.848 RESID 28 (L): N 117.145 117.145 120.390 -3.245 RESID 28 (L): HA 3.681 3.681 4.132 -0.451 RESID 28 (L): C 178.526 178.526 178.435 0.091 RESID 28 (L): H 9.178 9.178 8.017 1.161 RESID 29 (S): N 114.735 114.735 115.854 -1.119 RESID 29 (S): HA 3.757 3.757 4.136 -0.379 RESID 29 (S): C 174.586 174.586 176.759 -2.173 RESID 29 (S): H 7.258 7.258 7.697 -0.439 RESID 30 (L): N 120.722 120.722 121.908 -1.186 RESID 30 (L): HA 3.102 3.102 4.328 -1.226 RESID 30 (L): C 179.040 179.040 178.958 0.082 RESID 30 (L): H 7.821 7.821 7.412 0.409 RESID 31 (E): N 115.934 115.934 119.422 -3.488 RESID 31 (E): HA 4.937 4.937 4.093 0.844 RESID 31 (E): C 181.549 181.549 179.122 2.427 RESID 31 (E): CA 58.679 58.679 59.257 -0.578 RESID 31 (E): CB 29.437 29.437 29.406 0.031 RESID 31 (E): H 8.321 8.321 7.824 0.497 RESID 32 (E): N 118.896 118.896 119.284 -0.388 RESID 32 (E): HA 3.933 3.933 4.015 -0.082 RESID 32 (E): C 178.135 178.135 178.552 -0.417 RESID 32 (E): CA 58.963 58.963 58.324 0.639 RESID 32 (E): CB 28.669 28.669 29.463 -0.794 RESID 32 (E): H 8.709 8.709 7.771 0.938 RESID 33 (K): N 114.721 114.721 116.867 -2.146 RESID 33 (K): HA 4.072 4.072 4.191 -0.119 RESID 33 (K): C 174.459 174.459 176.202 -1.743 RESID 33 (K): CA 56.231 56.231 55.499 0.732 RESID 33 (K): CB 33.877 33.877 32.372 1.505 RESID 33 (K): H 7.491 7.491 7.663 -0.172 RESID 34 (K): N 116.758 116.758 116.321 0.437 RESID 34 (K): HA 3.776 3.776 3.986 -0.210 RESID 34 (K): C 175.711 175.711 176.460 -0.749 RESID 34 (K): CA 56.894 56.894 57.049 -0.155 RESID 34 (K): CB 28.836 28.836 29.964 -1.128 RESID 34 (K): H 7.663 7.663 7.419 0.244 RESID 35 (I): N 122.098 122.098 114.776 7.322 RESID 35 (I): HA 4.304 4.304 4.572 -0.268 RESID 35 (I): CA 58.622 58.622 57.840 0.782 RESID 35 (I): H 8.080 8.080 7.585 0.495 RESID 36 (P): HA 3.630 3.630 4.571 -0.941 RESID 36 (P): C 176.140 176.140 175.144 0.996 RESID 36 (P): CA 62.719 62.719 62.899 -0.180 RESID 36 (P): CB 32.369 32.369 31.974 0.395 RESID 37 (Y): N 116.131 116.131 118.549 -2.418 RESID 37 (Y): HA 5.330 5.330 5.264 0.066 RESID 37 (Y): C 173.387 173.387 174.218 -0.831 RESID 37 (Y): CA 55.470 55.470 55.647 -0.177 RESID 37 (Y): CB 41.591 41.591 41.198 0.393 RESID 37 (Y): H 7.800 7.800 7.766 0.034 RESID 38 (K): N 121.946 121.946 121.575 0.371 RESID 38 (K): HA 4.431 4.431 4.627 -0.196 RESID 38 (K): C 174.738 174.738 175.846 -1.108 RESID 38 (K): CA 54.361 54.361 54.464 -0.103 RESID 38 (K): CB 34.923 34.923 34.467 0.456 RESID 38 (K): H 8.503 8.503 8.520 -0.017 RESID 39 (S): N 120.077 120.077 119.340 0.737 RESID 39 (S): HA 5.385 5.385 4.874 0.511 RESID 39 (S): C 173.918 173.918 174.182 -0.264 RESID 39 (S): CA 56.397 56.397 58.070 -1.673 RESID 39 (S): H 8.582 8.582 8.712 -0.130 RESID 40 (H): N 122.433 122.433 127.254 -4.821 RESID 40 (H): HA 4.869 4.869 4.942 -0.073 RESID 40 (H): C 177.411 177.411 173.476 3.935 RESID 40 (H): CA 54.135 54.135 55.163 -1.028 RESID 40 (H): CB 31.834 31.834 33.720 -1.886 RESID 40 (H): H 9.181 9.181 8.966 0.215 RESID 41 (L): N 124.941 124.941 122.944 1.997 RESID 41 (L): HA 4.212 4.212 5.321 -1.109 RESID 41 (L): C 176.019 176.019 176.744 -0.725 RESID 41 (L): CA 54.091 54.091 53.809 0.282 RESID 41 (L): CB 41.484 41.484 45.263 -3.779 RESID 41 (L): H 8.962 8.962 8.814 0.148 RESID 42 (I): N 125.196 125.196 124.025 1.171 RESID 42 (I): HA 3.872 3.872 4.482 -0.610 RESID 42 (I): C 174.635 174.635 174.940 -0.305 RESID 42 (I): CA 57.216 57.216 60.737 -3.521 RESID 42 (I): CB 39.117 39.117 38.318 0.799 RESID 42 (I): H 9.004 9.004 8.991 0.013 RESID 43 (N): N 127.683 127.683 127.263 0.420 RESID 43 (N): HA 4.656 4.656 4.675 -0.019 RESID 43 (N): C 176.253 176.253 175.104 1.149 RESID 43 (N): CA 50.962 50.962 52.114 -1.152 RESID 43 (N): CB 36.858 36.858 37.174 -0.316 RESID 43 (N): H 8.886 8.886 8.662 0.224 RESID 44 (L): N 125.852 125.852 118.696 7.156 RESID 44 (L): HA 3.699 3.699 4.070 -0.371 RESID 44 (L): C 177.784 177.784 176.991 0.793 RESID 44 (L): CA 56.673 56.673 55.752 0.921 RESID 44 (L): CB 40.064 40.064 39.414 0.650 RESID 44 (L): H 8.334 8.334 8.276 0.058 RESID 45 (G): N 105.251 105.251 105.231 0.020 RESID 45 (G): C 173.363 173.363 174.428 -1.065 RESID 45 (G): CA 45.032 45.032 45.026 0.006 RESID 45 (G): H 8.057 8.057 8.217 -0.160 RESID 46 (D): N 122.673 122.673 119.790 2.883 RESID 46 (D): HA 4.514 4.514 4.405 0.109 RESID 46 (D): C 173.785 173.785 175.852 -2.067 RESID 46 (D): CA 52.786 52.786 54.923 -2.137 RESID 46 (D): CB 39.985 39.985 41.616 -1.631 RESID 46 (D): H 7.352 7.352 8.461 -1.109 RESID 47 (K): N 123.186 123.186 119.697 3.489 RESID 47 (K): HA 3.955 3.955 4.584 -0.629 RESID 47 (K): CA 55.241 55.241 53.553 1.688 RESID 47 (K): H 8.417 8.417 7.831 0.586 RESID 48 (P): HA 4.450 4.450 4.428 0.022 RESID 48 (P): C 177.591 177.591 177.962 -0.371 RESID 48 (P): CA 61.590 61.590 62.571 -0.980 RESID 48 (P): CB 32.544 32.544 32.423 0.121 RESID 49 (Q): N 123.601 123.601 119.524 4.077 RESID 49 (Q): HA 3.692 3.692 3.859 -0.167 RESID 49 (Q): C 178.311 178.311 177.625 0.686 RESID 49 (Q): CA 59.294 59.294 59.681 -0.387 RESID 49 (Q): CB 27.497 27.497 28.480 -0.983 RESID 49 (Q): H 8.874 8.874 8.699 0.175 RESID 50 (W): N 114.994 114.994 118.374 -3.380 RESID 50 (W): HA 4.132 4.132 4.539 -0.407 RESID 50 (W): CA 58.508 58.508 59.647 -1.139 RESID 50 (W): CB 26.997 26.997 29.157 -2.160 RESID 50 (W): H 7.970 7.970 8.470 -0.500 RESID 51 (F): N 122.480 122.480 115.667 6.813 RESID 51 (F): HA 3.400 3.400 3.956 -0.556 RESID 51 (F): C 175.345 175.345 177.271 -1.926 RESID 51 (F): CA 59.355 59.355 61.035 -1.680 RESID 51 (F): CB 38.476 38.476 38.676 -0.200 RESID 51 (F): H 5.898 5.898 8.300 -2.402 RESID 52 (L): N 120.486 120.486 119.441 1.045 RESID 52 (L): HA 3.506 3.506 4.084 -0.578 RESID 52 (L): C 178.694 178.694 177.924 0.770 RESID 52 (L): CA 55.953 55.953 56.198 -0.245 RESID 52 (L): CB 40.775 40.775 41.950 -1.175 RESID 52 (L): H 7.023 7.023 7.600 -0.577 RESID 53 (E): N 115.068 115.068 118.142 -3.074 RESID 53 (E): HA 3.744 3.744 3.859 -0.115 RESID 53 (E): C 177.190 177.190 177.353 -0.163 RESID 53 (E): CA 58.228 58.228 58.406 -0.178 RESID 53 (E): CB 29.441 29.441 29.582 -0.141 RESID 53 (E): H 7.178 7.178 7.698 -0.520 RESID 54 (I): N 115.822 115.822 116.390 -0.568 RESID 54 (I): HA 3.991 3.991 1.825 2.166 RESID 54 (I): C 176.523 176.523 175.995 0.528 RESID 54 (I): CA 55.349 55.349 63.177 -7.828 RESID 54 (I): CB 41.426 41.426 37.864 3.562 RESID 54 (I): H 6.613 6.613 6.761 -0.148 RESID 55 (S): N 113.054 113.054 111.898 1.156 RESID 55 (S): HA 4.421 4.421 4.641 -0.220 RESID 55 (S): CA 53.131 53.131 54.294 -1.163 RESID 55 (S): H 7.349 7.349 7.285 0.064 RESID 56 (P): HA 4.253 4.253 4.417 -0.164 RESID 56 (P): C 178.505 178.505 177.208 1.297 RESID 56 (P): CA 64.897 64.897 64.471 0.426 RESID 56 (P): CB 32.053 32.053 32.111 -0.058 RESID 57 (E): N 114.958 114.958 116.828 -1.870 RESID 57 (E): HA 4.143 4.143 4.532 -0.389 RESID 57 (E): C 177.257 177.257 176.668 0.589 RESID 57 (E): CA 56.067 56.067 55.746 0.321 RESID 57 (E): CB 29.651 29.651 29.872 -0.221 RESID 57 (E): H 8.398 8.398 8.093 0.305 RESID 58 (G): N 109.464 109.464 107.850 1.614 RESID 58 (G): C 173.105 173.105 173.732 -0.627 RESID 58 (G): CA 46.463 46.463 46.534 -0.071 RESID 58 (G): H 8.425 8.425 8.174 0.251 RESID 59 (K): N 117.040 117.040 114.984 2.056 RESID 59 (K): HA 4.298 4.298 4.502 -0.204 RESID 59 (K): C 175.997 175.997 175.137 0.860 RESID 59 (K): CA 56.030 56.030 56.501 -0.471 RESID 59 (K): CB 34.302 34.302 34.033 0.269 RESID 59 (K): H 6.747 6.747 7.461 -0.714 RESID 60 (V): N 109.975 109.975 118.765 -8.790 RESID 60 (V): HA 4.318 4.318 4.385 -0.067 RESID 60 (V): CA 58.159 58.159 59.826 -1.667 RESID 60 (V): H 7.883 7.883 7.484 0.399 RESID 61 (P): HA 5.202 5.202 4.975 0.227 RESID 61 (P): C 175.919 175.919 176.648 -0.729 RESID 61 (P): CA 61.583 61.583 62.639 -1.056 RESID 62 (V): N 113.035 113.035 112.767 0.268 RESID 62 (V): HA 3.963 3.963 5.091 -1.128 RESID 62 (V): C 174.919 174.919 174.480 0.439 RESID 62 (V): CA 60.500 60.500 59.117 1.383 RESID 62 (V): CB 35.179 35.179 35.949 -0.770 RESID 62 (V): H 7.569 7.569 8.563 -0.994 RESID 63 (V): N 124.000 124.000 118.753 5.247 RESID 63 (V): HA 5.307 5.307 4.390 0.917 RESID 63 (V): C 172.715 172.715 174.547 -1.832 RESID 63 (V): CA 59.545 59.545 60.963 -1.418 RESID 63 (V): CB 35.907 35.907 33.559 2.348 RESID 63 (V): H 9.122 9.122 8.664 0.458 RESID 64 (K): N 130.388 130.388 127.881 2.507 RESID 64 (K): HA 4.067 4.067 4.315 -0.248 RESID 64 (K): C 174.781 174.781 175.133 -0.352 RESID 64 (K): CA 54.922 54.922 55.025 -0.103 RESID 64 (K): CB 30.886 30.886 33.048 -2.162 RESID 64 (K): H 8.208 8.208 8.543 -0.335 RESID 65 (I): N 128.922 128.922 128.329 0.593 RESID 65 (I): HA 4.019 4.019 4.102 -0.083 RESID 65 (I): C 174.635 174.635 175.079 -0.444 RESID 65 (I): CA 59.785 59.785 61.014 -1.229 RESID 65 (I): CB 35.970 35.970 37.923 -1.953 RESID 65 (I): H 8.626 8.626 8.480 0.146 RESID 66 (D): N 127.369 127.369 129.198 -1.829 RESID 66 (D): C 174.467 174.467 174.863 -0.396 RESID 66 (D): CA 56.148 56.148 55.718 0.430 RESID 66 (D): CB 38.893 38.893 39.622 -0.729 RESID 66 (D): H 8.866 8.866 8.561 0.305 RESID 67 (D): N 113.944 113.944 110.908 3.036 RESID 67 (D): HA 4.070 4.070 3.911 0.159 RESID 67 (D): C 174.427 174.427 174.681 -0.254 RESID 67 (D): CA 55.156 55.156 55.362 -0.206 RESID 67 (D): CB 40.421 40.421 39.950 0.471 RESID 67 (D): H 8.434 8.434 8.449 -0.015 RESID 68 (K): N 119.956 119.956 118.456 1.500 RESID 68 (K): HA 4.572 4.572 4.230 0.342 RESID 68 (K): C 174.040 174.040 175.188 -1.148 RESID 68 (K): CA 54.676 54.676 54.757 -0.081 RESID 68 (K): CB 35.489 35.489 34.219 1.270 RESID 68 (K): H 7.577 7.577 7.480 0.097 RESID 69 (W): N 122.853 122.853 122.917 -0.064 RESID 69 (W): HA 4.854 4.854 5.458 -0.604 RESID 69 (W): C 176.556 176.556 176.750 -0.194 RESID 69 (W): CA 56.882 56.882 56.079 0.803 RESID 69 (W): CB 28.888 28.888 30.960 -2.072 RESID 69 (W): H 8.687 8.687 8.350 0.337 RESID 70 (V): N 127.990 127.990 122.608 5.382 RESID 70 (V): HA 4.129 4.129 4.408 -0.279 RESID 70 (V): C 173.745 173.745 174.844 -1.099 RESID 70 (V): CA 62.587 62.587 61.111 1.476 RESID 70 (V): CB 34.259 34.259 34.123 0.136 RESID 70 (V): H 9.547 9.547 8.504 1.043 RESID 71 (A): N 129.558 129.558 127.127 2.431 RESID 71 (A): HA 4.967 4.967 4.735 0.232 RESID 71 (A): C 176.223 176.223 176.857 -0.634 RESID 71 (A): CA 50.761 50.761 52.252 -1.491 RESID 71 (A): CB 21.705 21.705 20.442 1.264 RESID 71 (A): H 8.255 8.255 8.688 -0.433 RESID 72 (D): N 111.587 111.587 120.166 -8.579 RESID 72 (D): HA 4.074 4.074 4.651 -0.577 RESID 72 (D): C 177.047 177.047 177.346 -0.299 RESID 72 (D): CA 56.238 56.238 54.248 1.990 RESID 72 (D): CB 40.919 40.919 41.530 -0.611 RESID 72 (D): H 7.976 7.976 8.084 -0.108 RESID 73 (S): N 121.884 121.884 117.060 4.824 RESID 73 (S): HA 4.703 4.703 3.803 0.900 RESID 73 (S): C 174.737 174.737 175.691 -0.954 RESID 73 (S): CA 63.512 63.512 60.655 2.857 RESID 73 (S): CB 29.925 29.925 62.248 -32.323 RESID 73 (S): H 9.236 9.236 8.390 0.846 RESID 74 (D): N 120.812 120.812 120.436 0.376 RESID 74 (D): HA 4.228 4.228 4.614 -0.387 RESID 74 (D): C 178.633 178.633 177.528 1.105 RESID 74 (D): CA 57.903 57.903 56.153 1.750 RESID 74 (D): CB 40.768 40.768 40.664 0.104 RESID 74 (D): H 8.115 8.115 8.601 -0.486 RESID 75 (V): N 122.478 122.478 116.268 6.210 RESID 75 (V): HA 3.542 3.542 3.984 -0.442 RESID 75 (V): C 179.590 179.590 177.103 2.487 RESID 75 (V): CA 65.454 65.454 64.944 0.510 RESID 75 (V): CB 29.243 29.243 31.808 -2.565 RESID 75 (V): H 7.368 7.368 7.267 0.101 RESID 76 (I): N 118.682 118.682 120.561 -1.879 RESID 76 (I): HA 3.090 3.090 3.770 -0.680 RESID 76 (I): C 177.629 177.629 177.235 0.394 RESID 76 (I): CA 65.986 65.986 65.015 0.971 RESID 76 (I): CB 38.893 38.893 37.749 1.144 RESID 76 (I): H 8.717 8.717 7.642 1.075 RESID 77 (V): N 112.358 112.358 116.243 -3.885 RESID 77 (V): HA 3.644 3.644 3.823 -0.179 RESID 77 (V): C 178.463 178.463 177.107 1.356 RESID 77 (V): CA 66.791 66.791 64.354 2.437 RESID 77 (V): CB 30.486 30.486 32.133 -1.647 RESID 77 (V): H 7.923 7.923 7.344 0.579 RESID 78 (G): N 108.147 108.147 107.493 0.654 RESID 78 (G): C 176.557 176.557 175.468 1.089 RESID 78 (G): CA 46.996 46.996 46.449 0.547 RESID 78 (G): H 7.373 7.373 7.749 -0.376 RESID 79 (I): N 124.258 124.258 124.415 -0.157 RESID 79 (I): HA 3.789 3.789 3.935 -0.146 RESID 79 (I): C 178.569 178.569 178.018 0.551 RESID 79 (I): CA 64.946 64.946 63.854 1.092 RESID 79 (I): H 7.900 7.900 7.355 0.545 RESID 80 (L): N 117.638 117.638 120.596 -2.958 RESID 80 (L): HA 3.721 3.721 3.848 -0.127 RESID 80 (L): C 178.708 178.708 178.466 0.242 RESID 80 (L): CA 57.887 57.887 58.739 -0.852 RESID 80 (L): CB 41.708 41.708 41.818 -0.110 RESID 80 (L): H 8.332 8.332 8.053 0.279 RESID 81 (E): N 117.844 117.844 117.688 0.156 RESID 81 (E): HA 3.630 3.630 4.068 -0.438 RESID 81 (E): C 177.263 177.263 178.414 -1.151 RESID 81 (E): CA 58.441 58.441 58.625 -0.184 RESID 81 (E): CB 29.607 29.607 29.358 0.249 RESID 81 (E): H 7.444 7.444 7.771 -0.327 RESID 82 (E): N 117.032 117.032 117.897 -0.865 RESID 82 (E): HA 3.860 3.860 4.096 -0.236 RESID 82 (E): C 178.850 178.850 178.117 0.733 RESID 82 (E): CA 58.686 58.686 58.861 -0.174 RESID 82 (E): CB 29.866 29.866 29.843 0.022 RESID 82 (E): H 7.352 7.352 7.690 -0.338 RESID 83 (K): N 115.040 115.040 115.683 -0.643 RESID 83 (K): HA 4.012 4.012 4.334 -0.322 RESID 83 (K): C 176.701 176.701 176.716 -0.015 RESID 83 (K): CA 57.068 57.068 56.274 0.794 RESID 83 (K): CB 33.157 33.157 33.069 0.089 RESID 83 (K): H 8.178 8.178 7.833 0.345 RESID 84 (N): N 115.812 115.812 120.753 -4.941 RESID 84 (N): HA 5.094 5.094 4.780 0.314 RESID 84 (N): CA 50.993 50.993 51.407 -0.414 RESID 84 (N): H 7.568 7.568 7.673 -0.105 RESID 85 (P): HA 4.522 4.522 4.366 0.156 RESID 88 (P): HA 4.404 4.404 4.631 -0.227 RESID 88 (P): C 177.373 177.373 175.894 1.479 RESID 88 (P): CA 63.203 63.203 62.432 0.771 RESID 88 (P): CB 32.108 32.108 33.128 -1.020 RESID 89 (L): N 122.635 122.635 121.296 1.339 RESID 89 (L): HA 4.527 4.527 4.687 -0.160 RESID 89 (L): C 175.965 175.965 175.295 0.670 RESID 89 (L): CA 53.265 53.265 54.174 -0.909 RESID 89 (L): CB 44.294 44.294 43.138 1.156 RESID 89 (L): H 9.718 9.718 8.559 1.159 RESID 90 (A): N 122.752 122.752 123.379 -0.627 RESID 90 (A): HA 4.026 4.026 4.674 -0.648 RESID 90 (A): C 177.874 177.874 176.917 0.957 RESID 90 (A): CA 53.715 53.715 51.211 2.504 RESID 90 (A): CB 18.560 18.560 18.538 0.022 RESID 90 (A): H 7.170 7.170 8.175 -1.005 RESID 91 (T): N 122.865 122.865 119.365 3.500 RESID 91 (T): HA 4.369 4.369 4.610 -0.241 RESID 91 (T): CA 61.192 61.192 59.043 2.149 RESID 91 (T): H 8.714 8.714 8.098 0.616 RESID 92 (P): HA 5.148 5.148 4.999 0.149 RESID 93 (P): HA 4.065 4.065 4.581 -0.516 RESID 93 (P): C 178.504 178.504 178.399 0.105 RESID 93 (P): CA 65.229 65.229 62.235 2.994 RESID 93 (P): CB 31.823 31.823 33.332 -1.509 RESID 94 (E): N 117.719 117.719 119.135 -1.416 RESID 94 (E): HA 3.924 3.924 3.853 0.071 RESID 94 (E): C 177.340 177.340 178.826 -1.486 RESID 94 (E): CA 58.483 58.483 59.153 -0.670 RESID 94 (E): CB 27.860 27.860 28.797 -0.937 RESID 94 (E): H 9.612 9.612 8.376 1.236 RESID 95 (F): N 117.543 117.543 116.868 0.675 RESID 95 (F): HA 4.948 4.948 4.191 0.757 RESID 95 (F): C 175.509 175.509 177.517 -2.008 RESID 95 (F): CA 54.683 54.683 60.144 -5.461 RESID 95 (F): CB 40.003 40.003 37.789 2.214 RESID 95 (F): H 7.890 7.890 7.584 0.306 RESID 96 (A): N 119.931 119.931 120.373 -0.442 RESID 96 (A): HA 3.799 3.799 4.213 -0.414 RESID 96 (A): C 178.386 178.386 178.755 -0.369 RESID 96 (A): CA 55.419 55.419 54.662 0.757 RESID 96 (A): CB 18.822 18.822 18.722 0.100 RESID 96 (A): H 7.194 7.194 7.719 -0.525 RESID 97 (S): N 109.667 109.667 114.951 -5.284 RESID 97 (S): HA 4.510 4.510 4.386 0.124 RESID 97 (S): C 175.082 175.082 176.693 -1.611 RESID 97 (S): CA 57.679 57.679 60.630 -2.951 RESID 97 (S): CB 63.729 63.729 62.847 0.882 RESID 97 (S): H 8.379 8.379 7.567 0.812 RESID 98 (V): N 126.440 126.440 123.958 2.482 RESID 98 (V): HA 3.441 3.441 3.770 -0.329 RESID 98 (V): C 176.681 176.681 177.846 -1.165 RESID 98 (V): CA 64.899 64.899 66.662 -1.764 RESID 98 (V): CB 30.148 30.148 31.495 -1.347 RESID 98 (V): H 7.190 7.190 7.926 -0.736 RESID 99 (G): N 113.063 113.063 106.677 6.386 RESID 99 (G): C 177.175 177.175 175.823 1.352 RESID 99 (G): CA 45.430 45.430 47.642 -2.212 RESID 99 (G): H 8.628 8.628 8.495 0.133 RESID 100 (S): N 116.309 116.309 115.809 0.500 RESID 100 (S): HA 3.964 3.964 4.531 -0.567 RESID 100 (S): C 176.123 176.123 175.498 0.625 RESID 100 (S): CA 61.835 61.835 60.370 1.465 RESID 100 (S): CB 63.268 63.268 62.467 0.801 RESID 100 (S): H 7.899 7.899 8.006 -0.107 RESID 101 (K): N 119.823 119.823 121.569 -1.746 RESID 101 (K): HA 4.489 4.489 4.377 0.112 RESID 101 (K): C 178.306 178.306 178.449 -0.143 RESID 101 (K): CA 55.992 55.992 58.363 -2.371 RESID 101 (K): CB 31.858 31.858 33.381 -1.523 RESID 101 (K): H 9.026 9.026 7.484 1.542 RESID 102 (I): N 123.208 123.208 121.708 1.500 RESID 102 (I): HA 4.196 4.196 3.809 0.387 RESID 102 (I): C 176.462 176.462 177.482 -1.020 RESID 102 (I): CA 66.851 66.851 65.729 1.122 RESID 102 (I): H 7.902 7.902 7.788 0.114 RESID 103 (F): N 119.708 119.708 120.208 -0.500 RESID 103 (F): CA 63.818 63.818 63.718 0.101 RESID 103 (F): H 9.664 9.664 8.400 1.264 RESID 104 (P): HA 3.815 3.815 4.328 -0.513 RESID 104 (P): C 179.640 179.640 179.244 0.396 RESID 104 (P): CA 65.727 65.727 65.808 -0.081 RESID 104 (P): CB 30.011 30.011 31.038 -1.027 RESID 105 (S): N 113.094 113.094 115.545 -2.451 RESID 105 (S): HA 4.097 4.097 4.323 -0.226 RESID 105 (S): C 176.990 176.990 176.704 0.286 RESID 105 (S): CA 62.385 62.385 61.693 0.692 RESID 105 (S): H 7.191 7.191 7.682 -0.491 RESID 106 (F): N 128.207 128.207 119.562 8.645 RESID 106 (F): HA 4.336 4.336 4.518 -0.182 RESID 106 (F): C 174.640 174.640 176.916 -2.276 RESID 106 (F): CA 59.637 59.637 59.808 -0.171 RESID 106 (F): CB 36.845 36.845 38.514 -1.669 RESID 106 (F): H 8.767 8.767 8.027 0.740 RESID 107 (V): N 122.668 122.668 116.326 6.342 RESID 107 (V): HA 1.926 1.926 3.691 -1.765 RESID 107 (V): C 177.013 177.013 177.210 -0.197 RESID 107 (V): CA 66.785 66.785 65.486 1.299 RESID 107 (V): CB 31.227 31.227 31.395 -0.168 RESID 107 (V): H 7.656 7.656 7.109 0.547 RESID 108 (K): N 115.475 115.475 121.333 -5.858 RESID 108 (K): HA 3.670 3.670 4.079 -0.409 RESID 108 (K): C 179.042 179.042 178.496 0.546 RESID 108 (K): CA 59.396 59.396 59.152 0.244 RESID 108 (K): CB 32.539 32.539 32.335 0.204 RESID 108 (K): H 7.124 7.124 7.750 -0.626 RESID 109 (F): N 118.134 118.134 120.652 -2.518 RESID 109 (F): HA 4.685 4.685 4.213 0.472 RESID 109 (F): C 177.169 177.169 177.597 -0.428 RESID 109 (F): CA 57.809 57.809 61.736 -3.927 RESID 109 (F): CB 39.427 39.427 39.175 0.252 RESID 109 (F): H 7.239 7.239 7.992 -0.753 RESID 110 (L): N 121.378 121.378 118.609 2.769 RESID 110 (L): HA 2.948 2.948 4.205 -1.257 RESID 110 (L): C 176.756 176.756 179.466 -2.710 RESID 110 (L): CA 57.958 57.958 58.324 -0.366 RESID 110 (L): CB 40.379 40.379 41.795 -1.416 RESID 110 (L): H 8.673 8.673 8.397 0.276 RESID 111 (K): N 111.191 111.191 118.958 -7.767 RESID 111 (K): HA 3.684 3.684 4.352 -0.668 RESID 111 (K): C 175.985 175.985 176.804 -0.819 RESID 111 (K): CA 57.117 57.117 56.988 0.129 RESID 111 (K): CB 33.039 33.039 33.156 -0.116 RESID 111 (K): H 7.099 7.099 7.759 -0.660 RESID 112 (S): N 114.765 114.765 115.020 -0.255 RESID 112 (S): HA 4.018 4.018 4.339 -0.321 RESID 112 (S): C 176.588 176.588 174.134 2.454 RESID 112 (S): CA 58.864 58.864 58.959 -0.095 RESID 112 (S): CB 62.564 62.564 63.246 -0.682 RESID 112 (S): H 6.943 6.943 7.903 -0.960 RESID 113 (K): N 128.239 128.239 125.283 2.956 RESID 113 (K): HA 4.578 4.578 4.491 0.087 RESID 113 (K): C 175.235 175.235 175.329 -0.094 RESID 113 (K): CA 54.420 54.420 55.351 -0.931 RESID 113 (K): CB 32.703 32.703 32.495 0.208 RESID 113 (K): H 8.918 8.918 8.548 0.370 RESID 114 (D): N 120.988 120.988 122.528 -1.540 RESID 114 (D): HA 5.075 5.075 4.813 0.262 RESID 114 (D): CA 50.164 50.164 52.422 -2.257 RESID 114 (D): H 7.975 7.975 7.841 0.134 RESID 115 (P): HA 4.462 4.462 4.302 0.160 RESID 115 (P): C 177.103 177.103 175.932 1.171 RESID 115 (P): CA 63.487 63.487 63.499 -0.012 RESID 115 (P): CB 32.451 32.451 31.556 0.895 RESID 116 (N): N 115.697 115.697 121.019 -5.322 RESID 116 (N): HA 4.930 4.930 4.759 0.171 RESID 116 (N): C 175.666 175.666 174.850 0.816 RESID 116 (N): CA 52.966 52.966 52.750 0.216 RESID 116 (N): CB 39.101 39.101 39.346 -0.244 RESID 116 (N): H 8.319 8.319 8.386 -0.067 RESID 117 (D): N 118.852 118.852 119.054 -0.202 RESID 117 (D): HA 4.291 4.291 4.664 -0.373 RESID 117 (D): CA 54.398 54.398 55.651 -1.253 RESID 117 (D): H 7.623 7.623 8.261 -0.638 RESID 118 (G): N 108.732 108.732 107.163 1.569 RESID 118 (G): C 176.672 176.672 175.850 0.822 RESID 118 (G): CA 45.699 45.699 46.871 -1.172 RESID 118 (G): H 8.589 8.589 8.716 -0.127 RESID 119 (T): N 116.328 116.328 117.089 -0.761 RESID 119 (T): HA 3.826 3.826 3.967 -0.141 RESID 119 (T): C 179.237 179.237 175.993 3.244 RESID 119 (T): CA 65.725 65.725 66.516 -0.791 RESID 119 (T): CB 69.060 69.060 68.729 0.331 RESID 119 (T): H 8.827 8.827 8.039 0.788 RESID 120 (E): N 127.137 127.137 121.956 5.181 RESID 120 (E): HA 2.222 2.222 3.639 -1.417 RESID 120 (E): C 177.416 177.416 178.577 -1.161 RESID 120 (E): CA 59.576 59.576 59.412 0.164 RESID 120 (E): H 8.719 8.719 7.847 0.872 RESID 121 (Q): N 117.420 117.420 118.589 -1.169 RESID 121 (Q): HA 4.233 4.233 4.089 0.144 RESID 121 (Q): C 178.081 178.081 178.242 -0.161 RESID 121 (Q): CA 59.728 59.728 58.474 1.254 RESID 121 (Q): CB 27.025 27.025 28.711 -1.686 RESID 121 (Q): H 7.778 7.778 7.591 0.187 RESID 122 (A): N 121.070 121.070 123.561 -2.491 RESID 122 (A): HA 4.063 4.063 4.114 -0.051 RESID 122 (A): C 180.410 180.410 179.476 0.934 RESID 122 (A): CA 55.013 55.013 55.015 -0.002 RESID 122 (A): CB 18.039 18.039 18.296 -0.257 RESID 122 (A): H 7.773 7.773 7.915 -0.142 RESID 123 (L): N 118.605 118.605 120.613 -2.008 RESID 123 (L): HA 4.067 4.067 4.066 0.001 RESID 123 (L): C 178.651 178.651 178.465 0.186 RESID 123 (L): CA 57.624 57.624 57.678 -0.054 RESID 123 (L): CB 40.392 40.392 41.492 -1.100 RESID 123 (L): H 7.185 7.185 8.100 -0.915 RESID 124 (L): N 120.280 120.280 119.551 0.729 RESID 124 (L): HA 3.960 3.960 4.021 -0.061 RESID 124 (L): C 179.228 179.228 178.698 0.530 RESID 124 (L): CA 58.625 58.625 58.399 0.226 RESID 124 (L): CB 41.753 41.753 41.862 -0.109 RESID 124 (L): H 8.513 8.513 7.516 0.997 RESID 125 (E): N 118.247 118.247 118.600 -0.353 RESID 125 (E): HA 3.941 3.941 4.039 -0.098 RESID 125 (E): C 176.250 176.250 179.473 -3.223 RESID 125 (E): CA 59.513 59.513 59.434 0.079 RESID 125 (E): CB 32.896 32.896 29.074 3.822 RESID 125 (E): H 8.398 8.398 8.311 0.087 RESID 126 (E): N 118.526 118.526 119.296 -0.770 RESID 126 (E): HA 4.661 4.661 4.203 0.458 RESID 126 (E): C 180.722 180.722 179.398 1.324 RESID 126 (E): CA 58.824 58.824 58.696 0.128 RESID 126 (E): CB 29.540 29.540 29.571 -0.031 RESID 126 (E): H 7.480 7.480 8.112 -0.632 RESID 127 (L): N 121.843 121.843 120.283 1.560 RESID 127 (L): HA 3.979 3.979 4.159 -0.180 RESID 127 (L): C 178.723 178.723 178.995 -0.272 RESID 127 (L): CA 58.141 58.141 57.833 0.308 RESID 127 (L): CB 42.060 42.060 41.840 0.220 RESID 127 (L): H 8.580 8.580 7.890 0.690 RESID 128 (K): N 121.130 121.130 119.599 1.531 RESID 128 (K): HA 3.805 3.805 3.936 -0.131 RESID 128 (K): C 179.386 179.386 178.659 0.727 RESID 128 (K): CA 59.767 59.767 59.677 0.090 RESID 128 (K): CB 32.086 32.086 32.257 -0.171 RESID 128 (K): H 9.034 9.034 8.154 0.880 RESID 129 (A): N 123.054 123.054 122.301 0.753 RESID 129 (A): HA 4.168 4.168 4.065 0.103 RESID 129 (A): C 181.182 181.182 179.513 1.669 RESID 129 (A): CA 54.822 54.822 55.086 -0.264 RESID 129 (A): CB 17.462 17.462 18.238 -0.776 RESID 129 (A): H 7.878 7.878 7.630 0.248 RESID 130 (L): N 121.009 121.009 118.780 2.229 RESID 130 (L): HA 3.984 3.984 4.204 -0.220 RESID 130 (L): C 177.426 177.426 177.914 -0.488 RESID 130 (L): CA 57.653 57.653 56.964 0.689 RESID 130 (L): CB 40.935 40.935 41.692 -0.757 RESID 130 (L): H 7.564 7.564 7.722 -0.158 RESID 131 (D): N 120.652 120.652 119.444 1.208 RESID 131 (D): HA 4.144 4.144 4.350 -0.206 RESID 131 (D): C 177.697 177.697 178.255 -0.558 RESID 131 (D): CA 59.192 59.192 57.793 1.399 RESID 131 (D): CB 44.040 44.040 40.787 3.253 RESID 131 (D): H 8.426 8.426 8.317 0.109 RESID 132 (G): N 102.718 102.718 107.442 -4.724 RESID 132 (G): C 176.694 176.694 176.343 0.351 RESID 132 (G): CA 46.864 46.864 47.112 -0.248 RESID 132 (G): H 8.349 8.349 7.853 0.496 RESID 133 (H): N 122.295 122.295 121.492 0.803 RESID 133 (H): HA 4.125 4.125 4.432 -0.307 RESID 133 (H): C 177.935 177.935 177.931 0.004 RESID 133 (H): CA 60.850 60.850 59.713 1.137 RESID 133 (H): CB 31.196 31.196 29.912 1.284 RESID 133 (H): H 7.856 7.856 7.568 0.288 RESID 134 (L): N 119.514 119.514 121.246 -1.732 RESID 134 (L): HA 4.213 4.213 4.105 0.108 RESID 134 (L): C 178.328 178.328 178.181 0.147 RESID 134 (L): CA 56.394 56.394 58.242 -1.848 RESID 134 (L): CB 43.012 43.012 41.926 1.086 RESID 134 (L): H 8.257 8.257 8.600 -0.343 RESID 135 (K): N 119.999 119.999 117.671 2.328 RESID 135 (K): HA 2.763 2.763 4.078 -1.315 RESID 135 (K): C 176.746 176.746 178.838 -2.092 RESID 135 (K): CA 59.281 59.281 59.032 0.248 RESID 135 (K): CB 32.223 32.223 32.426 -0.203 RESID 135 (K): H 7.679 7.679 7.493 0.186 RESID 136 (V): N 112.493 112.493 119.054 -6.561 RESID 136 (V): HA 3.730 3.730 3.695 0.035 RESID 136 (V): C 176.418 176.418 177.727 -1.309 RESID 136 (V): CA 62.940 62.940 65.419 -2.479 RESID 136 (V): CB 33.427 33.427 31.921 1.506 RESID 136 (V): H 6.428 6.428 8.035 -1.607 RESID 137 (H): N 117.159 117.159 115.672 1.487 RESID 137 (H): HA 4.490 4.490 4.541 -0.051 RESID 137 (H): C 172.863 172.863 176.079 -3.216 RESID 137 (H): CA 55.224 55.224 57.851 -2.627 RESID 137 (H): CB 29.640 29.640 31.419 -1.779 RESID 137 (H): H 8.040 8.040 7.929 0.111 RESID 138 (G): N 104.231 104.231 107.804 -3.573 RESID 138 (G): CA 44.931 44.931 45.077 -0.146 RESID 138 (G): H 7.314 7.314 8.639 -1.325 RESID 139 (P): HA 4.655 4.655 4.446 0.209 RESID 139 (P): C 175.688 175.688 176.675 -0.987 RESID 139 (P): CA 64.247 64.247 62.852 1.395 RESID 139 (P): CB 34.522 34.522 32.354 2.168 RESID 140 (F): N 117.517 117.517 116.264 1.253 RESID 140 (F): HA 5.063 5.063 4.526 0.537 RESID 140 (F): C 176.165 176.165 178.013 -1.848 RESID 140 (F): CA 56.863 56.863 59.084 -2.221 RESID 140 (F): CB 38.670 38.670 39.934 -1.264 RESID 140 (F): H 8.326 8.326 8.111 0.215 RESID 141 (I): N 119.485 119.485 117.433 2.052 RESID 141 (I): HA 5.563 5.563 3.688 1.875 RESID 141 (I): C 176.113 176.113 175.143 0.970 RESID 141 (I): CA 66.078 66.078 63.037 3.041 RESID 141 (I): CB 35.729 35.729 37.619 -1.890 RESID 141 (I): H 9.250 9.250 8.827 0.423 RESID 142 (A): N 117.432 117.432 121.219 -3.787 RESID 142 (A): HA 4.269 4.269 3.947 0.322 RESID 142 (A): C 177.145 177.145 177.695 -0.550 RESID 142 (A): CA 49.064 49.064 51.541 -2.477 RESID 142 (A): CB 19.320 19.320 19.002 0.318 RESID 142 (A): H 9.176 9.176 7.801 1.375 RESID 143 (G): N 111.518 111.518 106.380 5.138 RESID 143 (G): C 173.768 173.768 173.965 -0.197 RESID 143 (G): CA 45.621 45.621 45.752 -0.131 RESID 143 (G): H 7.535 7.535 7.824 -0.289 RESID 144 (E): N 121.721 121.721 118.880 2.841 RESID 144 (E): HA 3.996 3.996 4.606 -0.610 RESID 144 (E): C 176.140 176.140 175.418 0.722 RESID 144 (E): CA 58.355 58.355 56.742 1.613 RESID 144 (E): CB 30.601 30.601 32.511 -1.910 RESID 144 (E): H 8.597 8.597 8.413 0.184 RESID 145 (K): N 116.857 116.857 117.122 -0.265 RESID 145 (K): HA 4.564 4.564 4.222 0.342 RESID 145 (K): C 174.738 174.738 174.040 0.698 RESID 145 (K): CA 53.925 53.925 54.815 -0.890 RESID 145 (K): CB 34.238 34.238 34.501 -0.263 RESID 145 (K): H 7.804 7.804 7.804 -0.000 RESID 146 (I): N 124.311 124.311 121.396 2.915 RESID 146 (I): HA 3.373 3.373 4.018 -0.645 RESID 146 (I): C 173.792 173.792 175.424 -1.632 RESID 146 (I): CA 60.869 60.869 62.194 -1.325 RESID 146 (I): CB 38.255 38.255 37.196 1.059 RESID 146 (I): H 7.642 7.642 7.837 -0.195 RESID 147 (T): N 115.527 115.527 116.140 -0.613 RESID 147 (T): HA 4.527 4.527 4.983 -0.456 RESID 147 (T): C 174.412 174.412 175.011 -0.599 RESID 147 (T): CA 60.360 60.360 59.276 1.083 RESID 147 (T): H 9.269 9.269 8.463 0.806 RESID 148 (A): N 122.973 122.973 122.210 0.763 RESID 148 (A): HA 5.150 5.150 3.999 1.151 RESID 148 (A): C 178.112 178.112 179.393 -1.281 RESID 148 (A): CA 55.486 55.486 55.283 0.203 RESID 148 (A): CB 18.679 18.679 18.364 0.315 RESID 148 (A): H 9.437 9.437 8.350 1.087 RESID 149 (V): N 118.259 118.259 117.328 0.931 RESID 149 (V): HA 4.539 4.539 3.720 0.819 RESID 149 (V): C 176.894 176.894 178.619 -1.725 RESID 149 (V): CA 65.622 65.622 66.070 -0.448 RESID 149 (V): CB 31.234 31.234 31.705 -0.471 RESID 149 (V): H 8.323 8.323 7.598 0.725 RESID 150 (D): N 120.174 120.174 120.712 -0.538 RESID 150 (D): HA 4.679 4.679 4.706 -0.027 RESID 150 (D): C 177.676 177.676 179.060 -1.384 RESID 150 (D): CA 57.495 57.495 57.760 -0.265 RESID 150 (D): H 7.439 7.439 7.924 -0.485 RESID 151 (L): N 114.948 114.948 119.328 -4.380 RESID 151 (L): HA 4.034 4.034 4.060 -0.026 RESID 151 (L): C 176.209 176.209 178.762 -2.553 RESID 151 (L): CA 56.065 56.065 57.926 -1.861 RESID 151 (L): CB 38.974 38.974 41.826 -2.852 RESID 151 (L): H 7.155 7.155 7.837 -0.682 RESID 152 (S): N 108.625 108.625 113.879 -5.254 RESID 152 (S): HA 4.075 4.075 4.376 -0.301 RESID 152 (S): C 177.938 177.938 176.646 1.292 RESID 152 (S): CA 59.097 59.097 61.172 -2.075 RESID 152 (S): CB 63.736 63.736 63.585 0.151 RESID 152 (S): H 7.483 7.483 7.987 -0.504 RESID 153 (L): N 119.508 119.508 122.819 -3.311 RESID 153 (L): HA 3.650 3.650 4.813 -1.163 RESID 153 (L): C 179.297 179.297 177.946 1.351 RESID 153 (L): CA 57.196 57.196 56.739 0.457 RESID 153 (L): CB 42.440 42.440 42.127 0.313 RESID 153 (L): H 8.230 8.230 7.963 0.267 RESID 154 (A): N 120.719 120.719 122.557 -1.838 RESID 154 (A): HA 4.195 4.195 4.394 -0.199 RESID 154 (A): CA 57.740 57.740 57.230 0.510 RESID 154 (A): H 8.794 8.794 8.203 0.591 RESID 155 (P): HA 4.404 4.404 4.453 -0.049 RESID 155 (P): C 178.910 178.910 178.203 0.707 RESID 155 (P): CA 66.174 66.174 64.749 1.425 RESID 155 (P): CB 33.708 33.708 31.547 2.161 RESID 156 (K): N 113.941 113.941 119.482 -5.541 RESID 156 (K): HA 3.796 3.796 4.655 -0.859 RESID 156 (K): C 178.308 178.308 178.568 -0.260 RESID 156 (K): CA 60.006 60.006 57.161 2.845 RESID 156 (K): CB 33.227 33.227 32.376 0.851 RESID 156 (K): H 6.614 6.614 7.722 -1.108 RESID 157 (L): N 118.447 118.447 121.768 -3.321 RESID 157 (L): HA 4.158 4.158 3.540 0.618 RESID 157 (L): C 177.812 177.812 178.325 -0.513 RESID 157 (L): CA 57.313 57.313 57.882 -0.569 RESID 157 (L): CB 41.238 41.238 41.524 -0.286 RESID 157 (L): H 8.666 8.666 8.219 0.447 RESID 158 (Y): N 120.992 120.992 119.862 1.130 RESID 158 (Y): HA 4.526 4.526 3.886 0.640 RESID 158 (Y): C 176.573 176.573 177.752 -1.179 RESID 158 (Y): CA 60.699 60.699 62.280 -1.581 RESID 158 (Y): CB 38.360 38.360 38.177 0.183 RESID 158 (Y): H 8.222 8.222 7.958 0.264 RESID 159 (H): N 117.511 117.511 116.519 0.992 RESID 159 (H): HA 4.961 4.961 4.373 0.588 RESID 159 (H): C 176.233 176.233 177.580 -1.347 RESID 159 (H): CA 62.362 62.362 59.850 2.512 RESID 159 (H): CB 33.064 33.064 30.093 2.971 RESID 159 (H): H 7.894 7.894 7.597 0.297 RESID 160 (L): N 118.595 118.595 122.176 -3.581 RESID 160 (L): HA 3.924 3.924 3.975 -0.051 RESID 160 (L): C 181.631 181.631 178.146 3.485 RESID 160 (L): CA 58.364 58.364 58.447 -0.083 RESID 160 (L): CB 42.742 42.742 41.306 1.436 RESID 160 (L): H 7.473 7.473 8.358 -0.885 RESID 161 (E): N 118.293 118.293 118.287 0.006 RESID 161 (E): HA 3.939 3.939 4.008 -0.069 RESID 161 (E): C 180.563 180.563 179.562 1.001 RESID 161 (E): CA 59.923 59.923 59.523 0.401 RESID 161 (E): CB 29.495 29.495 29.411 0.084 RESID 161 (E): H 8.316 8.316 7.724 0.592 RESID 162 (V): N 119.129 119.129 120.325 -1.196 RESID 162 (V): HA 3.513 3.513 3.753 -0.240 RESID 162 (V): C 179.398 179.398 177.876 1.522 RESID 162 (V): CA 65.808 65.808 66.501 -0.694 RESID 162 (V): CB 32.958 32.958 31.753 1.205 RESID 162 (V): H 8.397 8.397 7.631 0.766 RESID 163 (A): N 120.742 120.742 122.103 -1.361 RESID 163 (A): HA 4.206 4.206 4.202 0.004 RESID 163 (A): C 180.515 180.515 179.481 1.034 RESID 163 (A): CA 55.827 55.827 55.229 0.598 RESID 163 (A): CB 17.682 17.682 18.707 -1.025 RESID 163 (A): H 9.277 9.277 8.070 1.207 RESID 164 (L): N 115.458 115.458 119.697 -4.239 RESID 164 (L): HA 4.109 4.109 4.289 -0.180 RESID 164 (L): C 181.204 181.204 179.259 1.945 RESID 164 (L): CA 58.640 58.640 57.928 0.712 RESID 164 (L): CB 39.383 39.383 41.760 -2.377 RESID 164 (L): H 8.525 8.525 8.605 -0.080 RESID 165 (G): N 107.554 107.554 105.662 1.892 RESID 165 (G): C 174.685 174.685 175.761 -1.076 RESID 165 (G): CA 47.944 47.944 47.210 0.734 RESID 165 (G): H 7.708 7.708 7.996 -0.288 RESID 166 (H): N 117.417 117.417 120.271 -2.854 RESID 166 (H): C 176.322 176.322 176.742 -0.420 RESID 166 (H): CA 59.279 59.279 58.970 0.309 RESID 166 (H): CB 30.116 30.116 30.462 -0.346 RESID 166 (H): H 7.736 7.736 7.812 -0.076 RESID 167 (F): N 112.250 112.250 118.303 -6.053 RESID 167 (F): HA 4.102 4.102 4.642 -0.540 RESID 167 (F): C 176.903 176.903 175.815 1.088 RESID 167 (F): CA 61.180 61.180 59.075 2.105 RESID 167 (F): CB 38.985 38.985 41.130 -2.145 RESID 167 (F): H 8.760 8.760 8.302 0.458 RESID 168 (K): N 113.086 113.086 119.088 -6.002 RESID 168 (K): HA 4.519 4.519 4.345 0.174 RESID 168 (K): C 174.898 174.898 175.288 -0.390 RESID 168 (K): CA 54.591 54.591 55.234 -0.643 RESID 168 (K): CB 33.979 33.979 32.775 1.204 RESID 168 (K): H 7.000 7.000 7.779 -0.779 RESID 169 (N): N 117.959 117.959 119.151 -1.192 RESID 169 (N): HA 4.655 4.655 4.821 -0.166 RESID 169 (N): C 173.795 173.795 174.564 -0.769 RESID 169 (N): CA 54.057 54.057 54.434 -0.377 RESID 169 (N): CB 37.434 37.434 38.854 -1.420 RESID 169 (N): H 7.102 7.102 8.171 -1.069 RESID 170 (W): N 121.790 121.790 129.197 -7.407 RESID 170 (W): HA 5.407 5.407 4.982 0.425 RESID 170 (W): CA 56.113 56.113 54.379 1.734 RESID 170 (W): H 7.586 7.586 8.379 -0.793 RESID 171 (P): HA 4.836 4.836 4.374 0.462 RESID 172 (I): N 119.720 119.720 121.653 -1.933 RESID 172 (I): HA 4.198 4.198 3.719 0.479 RESID 172 (I): H 7.789 7.789 8.191 -0.402 RESID 173 (P): HA 4.047 4.047 4.412 -0.365 RESID 173 (P): C 176.498 176.498 177.324 -0.826 RESID 173 (P): CA 63.599 63.599 61.936 1.663 RESID 173 (P): CB 32.556 32.556 32.416 0.140 RESID 174 (D): N 119.281 119.281 120.173 -0.892 RESID 174 (D): HA 3.941 3.941 4.279 -0.338 RESID 174 (D): C 175.920 175.920 177.365 -1.445 RESID 174 (D): CA 55.465 55.465 56.684 -1.219 RESID 174 (D): CB 40.391 40.391 40.025 0.366 RESID 174 (D): H 7.762 7.762 8.691 -0.929 RESID 175 (N): N 112.280 112.280 117.855 -5.575 RESID 175 (N): HA 4.434 4.434 4.531 -0.097 RESID 175 (N): C 176.651 176.651 176.200 0.451 RESID 175 (N): CA 53.285 53.285 55.205 -1.920 RESID 175 (N): CB 36.894 36.894 38.635 -1.741 RESID 175 (N): H 7.679 7.679 8.274 -0.595 RESID 176 (L): N 125.607 125.607 121.218 4.389 RESID 176 (L): HA 4.540 4.540 4.742 -0.202 RESID 176 (L): C 176.867 176.867 176.350 0.517 RESID 176 (L): CA 52.495 52.495 53.487 -0.992 RESID 176 (L): CB 38.112 38.112 39.921 -1.809 RESID 176 (L): H 7.607 7.607 7.779 -0.172 RESID 177 (T): N 110.739 110.739 118.348 -7.609 RESID 177 (T): HA 3.445 3.445 3.901 -0.456 RESID 177 (T): C 176.685 176.685 175.856 0.829 RESID 177 (T): CA 65.191 65.191 66.565 -1.374 RESID 177 (T): CB 68.505 68.505 68.844 -0.339 RESID 177 (T): H 7.488 7.488 7.966 -0.478 RESID 178 (H): N 122.244 122.244 120.740 1.504 RESID 178 (H): HA 4.171 4.171 4.173 -0.002 RESID 178 (H): C 178.859 178.859 177.127 1.732 RESID 178 (H): CA 59.568 59.568 59.948 -0.380 RESID 178 (H): CB 28.247 28.247 29.300 -1.054 RESID 178 (H): H 9.053 9.053 8.787 0.266 RESID 179 (V): N 123.441 123.441 118.491 4.950 RESID 179 (V): HA 3.423 3.423 3.169 0.254 RESID 179 (V): C 176.945 176.945 177.396 -0.451 RESID 179 (V): CA 66.972 66.972 64.867 2.105 RESID 179 (V): CB 31.530 31.530 31.146 0.384 RESID 179 (V): H 8.326 8.326 6.973 1.353 RESID 180 (L): N 118.738 118.738 121.466 -2.728 RESID 180 (L): HA 3.832 3.832 3.880 -0.048 RESID 180 (L): C 179.703 179.703 178.372 1.331 RESID 180 (L): CA 58.392 58.392 58.126 0.266 RESID 180 (L): CB 40.831 40.831 41.568 -0.737 RESID 180 (L): H 8.101 8.101 7.577 0.524 RESID 181 (N): N 118.392 118.392 117.485 0.907 RESID 181 (N): HA 4.211 4.211 4.350 -0.139 RESID 181 (N): C 176.060 176.060 177.749 -1.689 RESID 181 (N): CA 56.132 56.132 55.764 0.368 RESID 181 (N): CB 38.629 38.629 38.194 0.436 RESID 181 (N): H 7.792 7.792 8.101 -0.309 RESID 182 (Y): N 123.053 123.053 121.947 1.106 RESID 182 (Y): HA 4.108 4.108 4.007 0.101 RESID 182 (Y): C 176.505 176.505 177.682 -1.177 RESID 182 (Y): CA 60.637 60.637 61.630 -0.993 RESID 182 (Y): CB 40.559 40.559 38.541 2.018 RESID 182 (Y): H 7.791 7.791 8.009 -0.218 RESID 183 (I): N 115.660 115.660 117.987 -2.327 RESID 183 (I): HA 4.360 4.360 3.121 1.239 RESID 183 (I): C 178.560 178.560 177.143 1.417 RESID 183 (I): CA 65.564 65.564 64.544 1.020 RESID 183 (I): CB 37.001 37.001 37.554 -0.553 RESID 183 (I): H 8.047 8.047 8.357 -0.310 RESID 184 (K): N 118.817 118.817 120.163 -1.346 RESID 184 (K): HA 3.193 3.193 4.086 -0.893 RESID 184 (K): C 179.627 179.627 179.208 0.419 RESID 184 (K): CA 59.318 59.318 59.563 -0.245 RESID 184 (K): CB 31.946 31.946 32.244 -0.298 RESID 184 (K): H 7.138 7.138 7.315 -0.177 RESID 185 (L): N 119.945 119.945 118.186 1.759 RESID 185 (L): HA 4.546 4.546 4.048 0.498 RESID 185 (L): C 179.984 179.984 177.981 2.003 RESID 185 (L): CA 57.394 57.394 56.712 0.682 RESID 185 (L): CB 42.484 42.484 41.689 0.795 RESID 185 (L): H 7.714 7.714 7.143 0.571 RESID 186 (L): N 119.830 119.830 116.637 3.193 RESID 186 (L): HA 3.676 3.676 3.400 0.276 RESID 186 (L): C 173.819 173.819 176.397 -2.578 RESID 186 (L): CA 57.337 57.337 55.461 1.876 RESID 186 (L): CB 42.114 42.114 41.078 1.036 RESID 186 (L): H 8.136 8.136 6.706 1.430 RESID 187 (F): N 114.822 114.822 114.495 0.327 RESID 187 (F): HA 3.792 3.792 4.679 -0.887 RESID 187 (F): C 176.955 176.955 175.259 1.696 RESID 187 (F): CA 55.108 55.108 56.263 -1.155 RESID 187 (F): CB 35.306 35.306 38.529 -3.223 RESID 187 (F): H 8.383 8.383 7.140 1.243 RESID 188 (S): N 110.000 110.000 115.916 -5.916 RESID 188 (S): HA 4.315 4.315 4.737 -0.422 RESID 188 (S): C 174.521 174.521 173.315 1.206 RESID 188 (S): CA 58.577 58.577 57.416 1.161 RESID 188 (S): CB 64.097 64.097 65.960 -1.863 RESID 188 (S): H 7.224 7.224 7.781 -0.557 RESID 189 (R): N 122.611 122.611 119.587 3.024 RESID 189 (R): HA 4.161 4.161 3.973 0.188 RESID 189 (R): C 174.047 174.047 176.319 -2.272 RESID 189 (R): CA 57.181 57.181 57.394 -0.213 RESID 189 (R): CB 31.192 31.192 29.660 1.532 RESID 189 (R): H 7.250 7.250 8.604 -1.354 RESID 190 (E): N 125.134 125.134 123.184 1.950 RESID 190 (E): HA 3.858 3.858 4.053 -0.195 RESID 190 (E): C 178.013 178.013 178.883 -0.870 RESID 190 (E): CA 59.803 59.803 59.802 0.001 RESID 190 (E): CB 29.301 29.301 29.270 0.031 RESID 190 (E): H 9.003 9.003 8.977 0.026 RESID 191 (S): N 112.425 112.425 114.977 -2.552 RESID 191 (S): HA 3.728 3.728 4.037 -0.309 RESID 191 (S): C 175.915 175.915 175.564 0.351 RESID 191 (S): CA 60.694 60.694 60.924 -0.230 RESID 191 (S): H 8.447 8.447 8.559 -0.112 RESID 192 (F): N 126.030 126.030 120.451 5.579 RESID 192 (F): HA 3.455 3.455 5.006 -1.551 RESID 192 (F): C 176.537 176.537 177.303 -0.766 RESID 192 (F): CA 62.399 62.399 58.135 4.264 RESID 192 (F): CB 40.570 40.570 39.757 0.813 RESID 192 (F): H 6.843 6.843 7.934 -1.091 RESID 193 (K): N 118.657 118.657 120.512 -1.855 RESID 193 (K): HA 3.584 3.584 4.095 -0.511 RESID 193 (K): C 179.194 179.194 177.729 1.465 RESID 193 (K): CA 60.325 60.325 59.974 0.351 RESID 193 (K): CB 32.268 32.268 32.620 -0.352 RESID 193 (K): H 8.176 8.176 8.378 -0.202 RESID 194 (K): N 113.957 113.957 116.511 -2.554 RESID 194 (K): HA 3.999 3.999 4.259 -0.260 RESID 194 (K): C 177.508 177.508 177.970 -0.462 RESID 194 (K): CA 58.029 58.029 57.974 0.055 RESID 194 (K): CB 33.705 33.705 33.140 0.565 RESID 194 (K): H 7.980 7.980 7.749 0.231 RESID 195 (T): N 105.020 105.020 110.587 -5.567 RESID 195 (T): HA 4.135 4.135 4.241 -0.106 RESID 195 (T): C 172.172 172.172 175.401 -3.229 RESID 195 (T): CA 60.781 60.781 62.699 -1.918 RESID 195 (T): CB 70.416 70.416 69.431 0.985 RESID 195 (T): H 6.915 6.915 7.402 -0.487 RESID 196 (R): N 120.967 120.967 122.772 -1.805 RESID 196 (R): HA 3.633 3.633 3.395 0.238 RESID 196 (R): C 174.829 174.829 175.937 -1.108 RESID 196 (R): CA 54.929 54.929 56.190 -1.261 RESID 196 (R): CB 29.579 29.579 30.425 -0.846 RESID 196 (R): H 6.840 6.840 7.370 -0.530 RESID 197 (A): N 125.988 125.988 129.210 -3.222 RESID 197 (A): HA 3.620 3.620 4.278 -0.658 RESID 197 (A): C 176.655 176.655 176.778 -0.123 RESID 197 (A): CA 49.903 49.903 52.158 -2.255 RESID 197 (A): CB 19.320 19.320 20.071 -0.751 RESID 197 (A): H 8.141 8.141 7.863 0.278 RESID 198 (A): N 125.248 125.248 125.921 -0.673 RESID 198 (A): HA 4.036 4.036 4.355 -0.319 RESID 198 (A): C 178.829 178.829 178.463 0.366 RESID 198 (A): CA 52.408 52.408 51.728 0.680 RESID 198 (A): CB 18.181 18.181 19.609 -1.428 RESID 198 (A): H 9.117 9.117 8.218 0.899 RESID 199 (E): N 125.038 125.038 124.506 0.532 RESID 199 (E): HA 4.177 4.177 3.997 0.180 RESID 199 (E): C 178.385 178.385 178.483 -0.098 RESID 199 (E): CA 62.031 62.031 60.032 1.999 RESID 199 (E): CB 28.399 28.399 29.680 -1.280 RESID 199 (E): H 9.882 9.882 9.040 0.842 RESID 200 (E): N 114.747 114.747 116.975 -2.228 RESID 200 (E): HA 3.769 3.769 3.935 -0.166 RESID 200 (E): C 178.560 178.560 178.587 -0.027 RESID 200 (E): CA 58.987 58.987 59.010 -0.023 RESID 200 (E): CB 28.130 28.130 29.260 -1.130 RESID 200 (E): H 9.287 9.287 8.916 0.371 RESID 201 (H): N 121.036 121.036 115.094 5.942 RESID 201 (H): HA 4.659 4.659 4.765 -0.106 RESID 201 (H): C 178.727 178.727 176.836 1.891 RESID 201 (H): CA 57.886 57.886 57.111 0.775 RESID 201 (H): CB 30.554 30.554 30.551 0.003 RESID 201 (H): H 7.402 7.402 7.864 -0.462 RESID 202 (V): N 124.600 124.600 121.224 3.376 RESID 202 (V): HA 3.822 3.822 3.889 -0.067 RESID 202 (V): CA 66.065 66.065 66.121 -0.056 RESID 202 (V): CB 31.630 31.630 32.629 -0.999 RESID 202 (V): H 7.602 7.602 7.527 0.075 RESID 203 (I): N 118.818 118.818 116.677 2.141 RESID 203 (I): HA 4.718 4.718 3.828 0.890 RESID 203 (I): C 178.344 178.344 177.111 1.233 RESID 203 (I): CA 66.169 66.169 64.979 1.190 RESID 203 (I): CB 32.556 32.556 37.511 -4.955 RESID 203 (I): H 8.037 8.037 8.133 -0.096 RESID 204 (A): N 119.499 119.499 122.171 -2.672 RESID 204 (A): HA 3.949 3.949 4.284 -0.335 RESID 204 (A): C 180.157 180.157 179.146 1.011 RESID 204 (A): CA 54.811 54.811 53.768 1.043 RESID 204 (A): CB 18.505 18.505 18.110 0.395 RESID 204 (A): H 7.783 7.783 7.804 -0.021 RESID 205 (G): N 103.052 103.052 105.559 -2.507 RESID 205 (G): C 176.036 176.036 174.243 1.793 RESID 205 (G): CA 46.224 46.224 45.102 1.122 RESID 205 (G): H 7.631 7.631 8.151 -0.520 RESID 206 (W): N 118.700 118.700 123.057 -4.357 RESID 206 (W): HA 4.512 4.512 4.672 -0.160 RESID 206 (W): CA 58.953 58.953 58.427 0.526 RESID 206 (W): H 7.606 7.606 7.451 0.155 RESID 208 (P): C 175.934 175.934 178.556 -2.622 RESID 208 (P): CA 64.682 64.682 65.102 -0.420 RESID 208 (P): CB 32.811 32.811 31.128 1.683 RESID 209 (K): N 115.918 115.918 116.889 -0.971 RESID 209 (K): HA 4.519 4.519 4.325 0.194 RESID 209 (K): H 7.627 7.627 7.459 0.168 RESID 210 (V): HA 3.551 3.551 3.510 0.041 RESID 210 (V): C 179.017 179.017 177.313 1.704 RESID 211 (N): N 115.675 115.675 117.015 -1.340 RESID 211 (N): C 174.428 174.428 175.143 -0.715 RESID 211 (N): CA 52.521 52.521 55.362 -2.841 RESID 211 (N): CB 38.698 38.698 39.145 -0.447 RESID 211 (N): H 8.301 8.301 7.990 0.311 N HA C CA CB H RESID 3 (L): 3.499 -0.983 -0.952 1.927 -3.631 0.151 RESID 4 (E): 3.767 0.164 -0.678 -0.324 -0.651 -0.764 RESID 5 (I): -2.213 1.197 -0.644 -2.349 1.105 0.051 RESID 6 (C): -3.608 0.257 1.020 1.130 0.676 0.717 RESID 7 (V): -9.592 0.453 -0.937 -1.079 -0.280 -0.100 RESID 8 (K): -0.526 -0.006 -0.146 0.176 0.882 -0.915 RESID 9 (A): 2.414 0.055 -0.740 -1.096 0.037 0.420 RESID 10 (A): 1.654 -0.475 -2.435 0.443 -3.097 0.248 RESID 11 (V): 2.486 0.215 -0.427 0.892 -0.879 0.041 RESID 12 (G): 1.850 ----- 0.210 -0.121 ----- 0.093 RESID 13 (A): 0.229 -0.045 ----- -0.210 ----- 0.007 RESID 14 (P): ----- -0.178 -0.942 0.552 0.026 ----- RESID 15 (N): -4.064 -0.030 -1.317 -0.979 -1.314 -0.494 RESID 16 (I): 10.717 -0.247 -0.158 -0.253 -1.894 0.868 RESID 17 (L): 5.043 -1.032 -1.278 2.446 -1.547 -0.394 RESID 18 (G): 1.247 ----- -0.980 1.141 ----- -0.474 RESID 19 (D): -8.965 0.209 0.086 -2.517 2.461 0.268 RESID 20 (C): -0.653 -0.152 ----- 2.320 ----- 0.069 RESID 21 (P): ----- -0.030 2.882 0.332 0.264 ----- RESID 22 (F): 19.095 -0.716 2.377 4.474 -0.653 1.697 RESID 23 (C): 5.742 1.346 1.315 1.161 2.523 2.285 RESID 24 (Q): 2.110 0.637 2.292 1.505 ----- -0.315 RESID 25 (R): -1.272 0.101 -2.093 ----- ----- -0.211 RESID 26 (V): -1.856 -0.039 -1.112 ----- ----- -0.335 RESID 27 (L): 0.070 -0.141 -0.261 ----- ----- 0.848 RESID 28 (L): -3.245 -0.451 0.091 ----- ----- 1.161 RESID 29 (S): -1.119 -0.379 -2.173 ----- ----- -0.439 RESID 30 (L): -1.186 -1.226 0.082 ----- ----- 0.409 RESID 31 (E): -3.488 0.844 2.427 -0.578 0.031 0.497 RESID 32 (E): -0.388 -0.082 -0.417 0.639 -0.794 0.938 RESID 33 (K): -2.146 -0.119 -1.743 0.732 1.505 -0.172 RESID 34 (K): 0.437 -0.210 -0.749 -0.155 -1.128 0.244 RESID 35 (I): 7.322 -0.268 ----- 0.782 ----- 0.495 RESID 36 (P): ----- -0.941 0.996 -0.180 0.395 ----- RESID 37 (Y): -2.418 0.066 -0.831 -0.177 0.393 0.034 RESID 38 (K): 0.371 -0.196 -1.108 -0.103 0.456 -0.017 RESID 39 (S): 0.737 0.511 -0.264 -1.673 ----- -0.130 RESID 40 (H): -4.821 -0.073 3.935 -1.028 -1.886 0.215 RESID 41 (L): 1.997 -1.109 -0.725 0.282 -3.779 0.148 RESID 42 (I): 1.171 -0.610 -0.305 -3.521 0.799 0.013 RESID 43 (N): 0.420 -0.019 1.149 -1.152 -0.316 0.224 RESID 44 (L): 7.156 -0.371 0.793 0.921 0.650 0.058 RESID 45 (G): 0.020 ----- -1.065 0.006 ----- -0.160 RESID 46 (D): 2.883 0.109 -2.067 -2.137 -1.631 -1.109 RESID 47 (K): 3.489 -0.629 ----- 1.688 ----- 0.586 RESID 48 (P): ----- 0.022 -0.371 -0.980 0.121 ----- RESID 49 (Q): 4.077 -0.167 0.686 -0.387 -0.983 0.175 RESID 50 (W): -3.380 -0.407 ----- -1.139 -2.160 -0.500 RESID 51 (F): 6.813 -0.556 -1.926 -1.680 -0.200 -2.402 RESID 52 (L): 1.045 -0.578 0.770 -0.245 -1.175 -0.577 RESID 53 (E): -3.074 -0.115 -0.163 -0.178 -0.141 -0.520 RESID 54 (I): -0.568 2.166 0.528 -7.828 3.562 -0.148 RESID 55 (S): 1.156 -0.220 ----- -1.163 ----- 0.064 RESID 56 (P): ----- -0.164 1.297 0.426 -0.058 ----- RESID 57 (E): -1.870 -0.389 0.589 0.321 -0.221 0.305 RESID 58 (G): 1.614 ----- -0.627 -0.071 ----- 0.251 RESID 59 (K): 2.056 -0.204 0.860 -0.471 0.269 -0.714 RESID 60 (V): -8.790 -0.067 ----- -1.667 ----- 0.399 RESID 61 (P): ----- 0.227 -0.729 -1.056 ----- ----- RESID 62 (V): 0.268 -1.128 0.439 1.383 -0.770 -0.994 RESID 63 (V): 5.247 0.917 -1.832 -1.418 2.348 0.458 RESID 64 (K): 2.507 -0.248 -0.352 -0.103 -2.162 -0.335 RESID 65 (I): 0.593 -0.083 -0.444 -1.229 -1.953 0.146 RESID 66 (D): -1.829 ----- -0.396 0.430 -0.729 0.305 RESID 67 (D): 3.036 0.159 -0.254 -0.206 0.471 -0.015 RESID 68 (K): 1.500 0.342 -1.148 -0.081 1.270 0.097 RESID 69 (W): -0.064 -0.604 -0.194 0.803 -2.072 0.337 RESID 70 (V): 5.382 -0.279 -1.099 1.476 0.136 1.043 RESID 71 (A): 2.431 0.232 -0.634 -1.491 1.264 -0.433 RESID 72 (D): -8.579 -0.577 -0.299 1.990 -0.611 -0.108 RESID 73 (S): 4.824 0.900 -0.954 2.857 -32.323 0.846 RESID 74 (D): 0.376 -0.387 1.105 1.750 0.104 -0.486 RESID 75 (V): 6.210 -0.442 2.487 0.510 -2.565 0.101 RESID 76 (I): -1.879 -0.680 0.394 0.971 1.144 1.075 RESID 77 (V): -3.885 -0.179 1.356 2.437 -1.647 0.579 RESID 78 (G): 0.654 ----- 1.089 0.547 ----- -0.376 RESID 79 (I): -0.157 -0.146 0.551 1.092 ----- 0.545 RESID 80 (L): -2.958 -0.127 0.242 -0.852 -0.110 0.279 RESID 81 (E): 0.156 -0.438 -1.151 -0.184 0.249 -0.327 RESID 82 (E): -0.865 -0.236 0.733 -0.174 0.022 -0.338 RESID 83 (K): -0.643 -0.322 -0.015 0.794 0.089 0.345 RESID 84 (N): -4.941 0.314 ----- -0.414 ----- -0.105 RESID 85 (P): ----- 0.156 ----- ----- ----- ----- RESID 88 (P): ----- -0.227 1.479 0.771 -1.020 ----- RESID 89 (L): 1.339 -0.160 0.670 -0.909 1.156 1.159 RESID 90 (A): -0.627 -0.648 0.957 2.504 0.022 -1.005 RESID 91 (T): 3.500 -0.241 ----- 2.149 ----- 0.616 RESID 92 (P): ----- 0.149 ----- ----- ----- ----- RESID 93 (P): ----- -0.516 0.105 2.994 -1.509 ----- RESID 94 (E): -1.416 0.071 -1.486 -0.670 -0.937 1.236 RESID 95 (F): 0.675 0.757 -2.008 -5.461 2.214 0.306 RESID 96 (A): -0.442 -0.414 -0.369 0.757 0.100 -0.525 RESID 97 (S): -5.284 0.124 -1.611 -2.951 0.882 0.812 RESID 98 (V): 2.482 -0.329 -1.165 -1.764 -1.347 -0.736 RESID 99 (G): 6.386 ----- 1.352 -2.212 ----- 0.133 RESID 100 (S): 0.500 -0.567 0.625 1.465 0.801 -0.107 RESID 101 (K): -1.746 0.112 -0.143 -2.371 -1.523 1.542 RESID 102 (I): 1.500 0.387 -1.020 1.122 ----- 0.114 RESID 103 (F): -0.500 ----- ----- 0.101 ----- 1.264 RESID 104 (P): ----- -0.513 0.396 -0.081 -1.027 ----- RESID 105 (S): -2.451 -0.226 0.286 0.692 ----- -0.491 RESID 106 (F): 8.645 -0.182 -2.276 -0.171 -1.669 0.740 RESID 107 (V): 6.342 -1.765 -0.197 1.299 -0.168 0.547 RESID 108 (K): -5.858 -0.409 0.546 0.244 0.204 -0.626 RESID 109 (F): -2.518 0.472 -0.428 -3.927 0.252 -0.753 RESID 110 (L): 2.769 -1.257 -2.710 -0.366 -1.416 0.276 RESID 111 (K): -7.767 -0.668 -0.819 0.129 -0.116 -0.660 RESID 112 (S): -0.255 -0.321 2.454 -0.095 -0.682 -0.960 RESID 113 (K): 2.956 0.087 -0.094 -0.931 0.208 0.370 RESID 114 (D): -1.540 0.262 ----- -2.257 ----- 0.134 RESID 115 (P): ----- 0.160 1.171 -0.012 0.895 ----- RESID 116 (N): -5.322 0.171 0.816 0.216 -0.244 -0.067 RESID 117 (D): -0.202 -0.373 ----- -1.253 ----- -0.638 RESID 118 (G): 1.569 ----- 0.822 -1.172 ----- -0.127 RESID 119 (T): -0.761 -0.141 3.244 -0.791 0.331 0.788 RESID 120 (E): 5.181 -1.417 -1.161 0.164 ----- 0.872 RESID 121 (Q): -1.169 0.144 -0.161 1.254 -1.686 0.187 RESID 122 (A): -2.491 -0.051 0.934 -0.002 -0.257 -0.142 RESID 123 (L): -2.008 0.001 0.186 -0.054 -1.100 -0.915 RESID 124 (L): 0.729 -0.061 0.530 0.226 -0.109 0.997 RESID 125 (E): -0.353 -0.098 -3.223 0.079 3.822 0.087 RESID 126 (E): -0.770 0.458 1.324 0.128 -0.031 -0.632 RESID 127 (L): 1.560 -0.180 -0.272 0.308 0.220 0.690 RESID 128 (K): 1.531 -0.131 0.727 0.090 -0.171 0.880 RESID 129 (A): 0.753 0.103 1.669 -0.264 -0.776 0.248 RESID 130 (L): 2.229 -0.220 -0.488 0.689 -0.757 -0.158 RESID 131 (D): 1.208 -0.206 -0.558 1.399 3.253 0.109 RESID 132 (G): -4.724 ----- 0.351 -0.248 ----- 0.496 RESID 133 (H): 0.803 -0.307 0.004 1.137 1.284 0.288 RESID 134 (L): -1.732 0.108 0.147 -1.848 1.086 -0.343 RESID 135 (K): 2.328 -1.315 -2.092 0.248 -0.203 0.186 RESID 136 (V): -6.561 0.035 -1.309 -2.479 1.506 -1.607 RESID 137 (H): 1.487 -0.051 -3.216 -2.627 -1.779 0.111 RESID 138 (G): -3.573 ----- ----- -0.146 ----- -1.325 RESID 139 (P): ----- 0.209 -0.987 1.395 2.168 ----- RESID 140 (F): 1.253 0.537 -1.848 -2.221 -1.264 0.215 RESID 141 (I): 2.052 1.875 0.970 3.041 -1.890 0.423 RESID 142 (A): -3.787 0.322 -0.550 -2.477 0.318 1.375 RESID 143 (G): 5.138 ----- -0.197 -0.131 ----- -0.289 RESID 144 (E): 2.841 -0.610 0.722 1.613 -1.910 0.184 RESID 145 (K): -0.265 0.342 0.698 -0.890 -0.263 -0.000 RESID 146 (I): 2.915 -0.645 -1.632 -1.325 1.059 -0.195 RESID 147 (T): -0.613 -0.456 -0.599 1.083 ----- 0.806 RESID 148 (A): 0.763 1.151 -1.281 0.203 0.315 1.087 RESID 149 (V): 0.931 0.819 -1.725 -0.448 -0.471 0.725 RESID 150 (D): -0.538 -0.027 -1.384 -0.265 ----- -0.485 RESID 151 (L): -4.380 -0.026 -2.553 -1.861 -2.852 -0.682 RESID 152 (S): -5.254 -0.301 1.292 -2.075 0.151 -0.504 RESID 153 (L): -3.311 -1.163 1.351 0.457 0.313 0.267 RESID 154 (A): -1.838 -0.199 ----- 0.510 ----- 0.591 RESID 155 (P): ----- -0.049 0.707 1.425 2.161 ----- RESID 156 (K): -5.541 -0.859 -0.260 2.845 0.851 -1.108 RESID 157 (L): -3.321 0.618 -0.513 -0.569 -0.286 0.447 RESID 158 (Y): 1.130 0.640 -1.179 -1.581 0.183 0.264 RESID 159 (H): 0.992 0.588 -1.347 2.512 2.971 0.297 RESID 160 (L): -3.581 -0.051 3.485 -0.083 1.436 -0.885 RESID 161 (E): 0.006 -0.069 1.001 0.401 0.084 0.592 RESID 162 (V): -1.196 -0.240 1.522 -0.694 1.205 0.766 RESID 163 (A): -1.361 0.004 1.034 0.598 -1.025 1.207 RESID 164 (L): -4.239 -0.180 1.945 0.712 -2.377 -0.080 RESID 165 (G): 1.892 ----- -1.076 0.734 ----- -0.288 RESID 166 (H): -2.854 ----- -0.420 0.309 -0.346 -0.076 RESID 167 (F): -6.053 -0.540 1.088 2.105 -2.145 0.458 RESID 168 (K): -6.002 0.174 -0.390 -0.643 1.204 -0.779 RESID 169 (N): -1.192 -0.166 -0.769 -0.377 -1.420 -1.069 RESID 170 (W): -7.407 0.425 ----- 1.734 ----- -0.793 RESID 171 (P): ----- 0.462 ----- ----- ----- ----- RESID 172 (I): -1.933 0.479 ----- ----- ----- -0.402 RESID 173 (P): ----- -0.365 -0.826 1.663 0.140 ----- RESID 174 (D): -0.892 -0.338 -1.445 -1.219 0.366 -0.929 RESID 175 (N): -5.575 -0.097 0.451 -1.920 -1.741 -0.595 RESID 176 (L): 4.389 -0.202 0.517 -0.992 -1.809 -0.172 RESID 177 (T): -7.609 -0.456 0.829 -1.374 -0.339 -0.478 RESID 178 (H): 1.504 -0.002 1.732 -0.380 -1.054 0.266 RESID 179 (V): 4.950 0.254 -0.451 2.105 0.384 1.353 RESID 180 (L): -2.728 -0.048 1.331 0.266 -0.737 0.524 RESID 181 (N): 0.907 -0.139 -1.689 0.368 0.436 -0.309 RESID 182 (Y): 1.106 0.101 -1.177 -0.993 2.018 -0.218 RESID 183 (I): -2.327 1.239 1.417 1.020 -0.553 -0.310 RESID 184 (K): -1.346 -0.893 0.419 -0.245 -0.298 -0.177 RESID 185 (L): 1.759 0.498 2.003 0.682 0.795 0.571 RESID 186 (L): 3.193 0.276 -2.578 1.876 1.036 1.430 RESID 187 (F): 0.327 -0.887 1.696 -1.155 -3.223 1.243 RESID 188 (S): -5.916 -0.422 1.206 1.161 -1.863 -0.557 RESID 189 (R): 3.024 0.188 -2.272 -0.213 1.532 -1.354 RESID 190 (E): 1.950 -0.195 -0.870 0.001 0.031 0.026 RESID 191 (S): -2.552 -0.309 0.351 -0.230 ----- -0.112 RESID 192 (F): 5.579 -1.551 -0.766 4.264 0.813 -1.091 RESID 193 (K): -1.855 -0.511 1.465 0.351 -0.352 -0.202 RESID 194 (K): -2.554 -0.260 -0.462 0.055 0.565 0.231 RESID 195 (T): -5.567 -0.106 -3.229 -1.918 0.985 -0.487 RESID 196 (R): -1.805 0.238 -1.108 -1.261 -0.846 -0.530 RESID 197 (A): -3.222 -0.658 -0.123 -2.255 -0.751 0.278 RESID 198 (A): -0.673 -0.319 0.366 0.680 -1.428 0.899 RESID 199 (E): 0.532 0.180 -0.098 1.999 -1.280 0.842 RESID 200 (E): -2.228 -0.166 -0.027 -0.023 -1.130 0.371 RESID 201 (H): 5.942 -0.106 1.891 0.775 0.003 -0.462 RESID 202 (V): 3.376 -0.067 ----- -0.056 -0.999 0.075 RESID 203 (I): 2.141 0.890 1.233 1.190 -4.955 -0.096 RESID 204 (A): -2.672 -0.335 1.011 1.043 0.395 -0.021 RESID 205 (G): -2.507 ----- 1.793 1.122 ----- -0.520 RESID 206 (W): -4.357 -0.160 ----- 0.526 ----- 0.155 RESID 208 (P): ----- ----- -2.622 -0.420 1.683 ----- RESID 209 (K): -0.971 0.194 ----- ----- ----- 0.168 RESID 210 (V): ----- 0.041 1.704 ----- ----- ----- RESID 211 (N): -1.340 ----- -0.715 -2.841 -0.447 0.311 DATA CS_STAT_INFO N RMS: 3.788 ppm Count: 188 Average Difference: 0.136 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.538 ppm Count: 212 Average Difference: 0.069 +/- 0.535 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 185 Average Difference: 0.090 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 1.538 ppm Count: 195 Average Difference: 0.041 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 2.925 ppm Count: 159 Average Difference: 0.416 +/- 2.904 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 188 Average Difference: -0.060 +/- 0.663 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.756 -0.908 RESID 2 (A): C 173.222 173.222 175.954 -2.732 RESID 2 (A): CA 51.367 51.367 51.717 -0.350 RESID 2 (A): CB 17.444 17.444 19.786 -2.342 RESID 3 (L): N 122.319 122.319 114.958 7.361 RESID 3 (L): HA 4.444 4.444 5.175 -0.731 RESID 3 (L): C 175.857 175.857 174.911 0.946 RESID 3 (L): CA 55.803 55.803 54.438 1.365 RESID 3 (L): CB 42.463 42.463 45.396 -2.933 RESID 3 (L): H 8.213 8.213 7.842 0.371 RESID 4 (E): N 122.191 122.191 117.025 5.166 RESID 4 (E): HA 5.388 5.388 5.084 0.304 RESID 4 (E): C 174.434 174.434 175.164 -0.730 RESID 4 (E): CA 54.926 54.926 54.868 0.058 RESID 4 (E): CB 33.875 33.875 34.120 -0.245 RESID 4 (E): H 7.559 7.559 8.228 -0.669 RESID 5 (I): N 118.743 118.743 121.276 -2.533 RESID 5 (I): HA 5.698 5.698 4.845 0.853 RESID 5 (I): C 173.632 173.632 174.930 -1.298 RESID 5 (I): CA 57.956 57.956 60.003 -2.047 RESID 5 (I): CB 42.474 42.474 40.693 1.781 RESID 5 (I): H 8.926 8.926 8.660 0.266 RESID 6 (C): N 124.294 124.294 127.190 -2.896 RESID 6 (C): HA 5.635 5.635 5.046 0.589 RESID 6 (C): C 174.149 174.149 174.290 -0.141 RESID 6 (C): CA 57.738 57.738 58.180 -0.442 RESID 6 (C): CB 29.415 29.415 27.962 1.453 RESID 6 (C): H 9.212 9.212 8.497 0.715 RESID 7 (V): N 112.896 112.896 120.201 -7.305 RESID 7 (V): HA 5.021 5.021 4.563 0.458 RESID 7 (V): C 172.892 172.892 173.816 -0.924 RESID 7 (V): CA 58.150 58.150 58.655 -0.505 RESID 7 (V): CB 35.177 35.177 35.588 -0.411 RESID 7 (V): H 8.603 8.603 8.779 -0.176 RESID 8 (K): N 122.147 122.147 122.606 -0.459 RESID 8 (K): HA 4.180 4.180 4.264 -0.084 RESID 8 (K): C 176.317 176.317 176.267 0.050 RESID 8 (K): CA 57.123 57.123 56.763 0.360 RESID 8 (K): CB 33.884 33.884 32.898 0.987 RESID 8 (K): H 7.056 7.056 8.415 -1.359 RESID 9 (A): N 131.173 131.173 128.858 2.315 RESID 9 (A): HA 4.375 4.375 4.427 -0.052 RESID 9 (A): C 176.185 176.185 176.983 -0.798 RESID 9 (A): CA 50.563 50.563 50.816 -0.253 RESID 9 (A): CB 19.909 19.909 19.907 0.002 RESID 9 (A): H 8.522 8.522 8.290 0.232 RESID 10 (A): N 123.972 123.972 121.591 2.381 RESID 10 (A): HA 3.816 3.816 4.199 -0.383 RESID 10 (A): C 175.228 175.228 177.174 -1.946 RESID 10 (A): CA 52.434 52.434 51.373 1.061 RESID 10 (A): CB 16.315 16.315 19.000 -2.685 RESID 10 (A): H 8.300 8.300 7.915 0.385 RESID 11 (V): N 126.998 126.998 123.925 3.073 RESID 11 (V): HA 4.015 4.015 3.644 0.371 RESID 11 (V): C 176.595 176.595 177.116 -0.521 RESID 11 (V): CA 65.137 65.137 64.257 0.880 RESID 11 (V): CB 30.902 30.902 31.819 -0.917 RESID 11 (V): H 8.891 8.891 8.644 0.247 RESID 12 (G): N 115.319 115.319 113.394 1.925 RESID 12 (G): C 173.856 173.856 173.549 0.307 RESID 12 (G): CA 44.932 44.932 45.068 -0.136 RESID 12 (G): H 8.724 8.724 8.601 0.123 RESID 13 (A): N 122.777 122.777 122.997 -0.220 RESID 13 (A): HA 4.606 4.606 4.571 0.035 RESID 13 (A): CA 50.275 50.275 50.476 -0.201 RESID 13 (A): H 7.484 7.484 7.345 0.139 RESID 14 (P): HA 4.210 4.210 4.430 -0.220 RESID 14 (P): C 175.142 175.142 175.489 -0.347 RESID 14 (P): CA 64.241 64.241 62.909 1.332 RESID 14 (P): CB 32.002 32.002 30.603 1.399 RESID 15 (N): N 113.015 113.015 121.029 -8.014 RESID 15 (N): HA 4.669 4.669 4.730 -0.061 RESID 15 (N): C 173.734 173.734 174.780 -1.046 RESID 15 (N): CA 52.463 52.463 53.404 -0.941 RESID 15 (N): CB 38.029 38.029 40.454 -2.425 RESID 15 (N): H 8.118 8.118 8.408 -0.290 RESID 16 (I): N 123.096 123.096 122.030 1.066 RESID 16 (I): HA 4.120 4.120 4.458 -0.338 RESID 16 (I): C 173.791 173.791 175.629 -1.838 RESID 16 (I): CA 59.097 59.097 60.175 -1.078 RESID 16 (I): CB 39.026 39.026 40.308 -1.282 RESID 16 (I): H 8.103 8.103 7.791 0.312 RESID 17 (L): N 127.361 127.361 119.935 7.426 RESID 17 (L): HA 3.671 3.671 4.378 -0.707 RESID 17 (L): C 174.960 174.960 176.194 -1.234 RESID 17 (L): CA 57.165 57.165 55.154 2.011 RESID 17 (L): CB 42.017 42.017 42.048 -0.032 RESID 17 (L): H 8.164 8.164 8.160 0.004 RESID 18 (G): N 111.499 111.499 105.973 5.526 RESID 18 (G): C 171.844 171.844 173.221 -1.377 RESID 18 (G): CA 44.740 44.740 43.189 1.551 RESID 18 (G): H 7.777 7.777 8.090 -0.313 RESID 19 (D): N 111.392 111.392 120.968 -9.576 RESID 19 (D): HA 4.434 4.434 4.635 -0.201 RESID 19 (D): C 175.221 175.221 175.285 -0.064 RESID 19 (D): CA 53.177 53.177 54.308 -1.131 RESID 19 (D): CB 43.313 43.313 39.723 3.590 RESID 19 (D): H 8.337 8.337 8.585 -0.248 RESID 20 (C): N 125.162 125.162 124.963 0.199 RESID 20 (C): HA 4.515 4.515 4.955 -0.440 RESID 20 (C): CA 58.197 58.197 55.414 2.783 RESID 20 (C): H 7.851 7.851 7.838 0.013 RESID 21 (P): HA 4.025 4.025 4.345 -0.320 RESID 21 (P): C 178.610 178.610 177.458 1.152 RESID 21 (P): CA 64.429 64.429 64.918 -0.489 RESID 21 (P): CB 31.806 31.806 31.820 -0.014 RESID 22 (F): N 130.369 130.369 113.802 16.567 RESID 22 (F): HA 4.170 4.170 4.434 -0.264 RESID 22 (F): C 178.858 178.858 177.572 1.286 RESID 22 (F): CA 61.118 61.118 59.308 1.810 RESID 22 (F): CB 37.816 37.816 37.282 0.534 RESID 22 (F): H 9.171 9.171 7.408 1.763 RESID 23 (C): N 126.329 126.329 117.600 8.729 RESID 23 (C): HA 5.487 5.487 4.221 1.266 RESID 23 (C): C 177.495 177.495 176.653 0.842 RESID 23 (C): CA 64.160 64.160 61.218 2.942 RESID 23 (C): CB 29.302 29.302 27.094 2.208 RESID 23 (C): H 10.200 10.200 7.759 2.441 RESID 24 (Q): N 119.585 119.585 119.946 -0.361 RESID 24 (Q): HA 4.694 4.694 4.144 0.550 RESID 24 (Q): C 180.149 180.149 178.712 1.437 RESID 24 (Q): CA 59.793 59.793 58.605 1.188 RESID 24 (Q): H 8.490 8.490 8.018 0.472 RESID 25 (R): N 118.568 118.568 120.218 -1.650 RESID 25 (R): HA 4.289 4.289 4.111 0.178 RESID 25 (R): C 176.331 176.331 178.708 -2.377 RESID 25 (R): H 7.476 7.476 7.530 -0.054 RESID 26 (V): N 118.806 118.806 120.335 -1.529 RESID 26 (V): HA 3.658 3.658 3.808 -0.150 RESID 26 (V): C 176.818 176.818 177.045 -0.227 RESID 26 (V): H 7.165 7.165 7.306 -0.141 RESID 27 (L): N 119.846 119.846 120.439 -0.593 RESID 27 (L): HA 3.688 3.688 3.667 0.021 RESID 27 (L): C 178.651 178.651 178.958 -0.307 RESID 27 (L): H 8.147 8.147 7.578 0.569 RESID 28 (L): N 117.145 117.145 119.892 -2.747 RESID 28 (L): HA 3.681 3.681 3.892 -0.211 RESID 28 (L): C 178.526 178.526 178.244 0.282 RESID 28 (L): H 9.178 9.178 7.782 1.396 RESID 29 (S): N 114.735 114.735 114.231 0.504 RESID 29 (S): HA 3.757 3.757 4.199 -0.442 RESID 29 (S): C 174.586 174.586 176.666 -2.080 RESID 29 (S): H 7.258 7.258 7.443 -0.185 RESID 30 (L): N 120.722 120.722 122.951 -2.229 RESID 30 (L): HA 3.102 3.102 4.033 -0.931 RESID 30 (L): C 179.040 179.040 178.914 0.126 RESID 30 (L): H 7.821 7.821 7.431 0.390 RESID 31 (E): N 115.934 115.934 119.103 -3.169 RESID 31 (E): HA 4.937 4.937 4.154 0.783 RESID 31 (E): C 181.549 181.549 178.556 2.993 RESID 31 (E): CA 58.679 58.679 58.836 -0.157 RESID 31 (E): CB 29.437 29.437 29.396 0.041 RESID 31 (E): H 8.321 8.321 7.963 0.357 RESID 32 (E): N 118.896 118.896 118.199 0.697 RESID 32 (E): HA 3.933 3.933 4.086 -0.153 RESID 32 (E): C 178.135 178.135 178.503 -0.368 RESID 32 (E): CA 58.963 58.963 58.535 0.428 RESID 32 (E): CB 28.669 28.669 29.641 -0.972 RESID 32 (E): H 8.709 8.709 7.711 0.998 RESID 33 (K): N 114.721 114.721 115.685 -0.964 RESID 33 (K): HA 4.072 4.072 4.219 -0.147 RESID 33 (K): C 174.459 174.459 176.299 -1.840 RESID 33 (K): CA 56.231 56.231 56.887 -0.656 RESID 33 (K): CB 33.877 33.877 33.014 0.863 RESID 33 (K): H 7.491 7.491 7.559 -0.068 RESID 34 (K): N 116.758 116.758 116.322 0.436 RESID 34 (K): HA 3.776 3.776 4.004 -0.228 RESID 34 (K): C 175.711 175.711 176.350 -0.639 RESID 34 (K): CA 56.894 56.894 57.100 -0.206 RESID 34 (K): CB 28.836 28.836 29.574 -0.738 RESID 34 (K): H 7.663 7.663 7.745 -0.082 RESID 35 (I): N 122.098 122.098 114.131 7.967 RESID 35 (I): HA 4.304 4.304 4.691 -0.387 RESID 35 (I): CA 58.622 58.622 57.858 0.764 RESID 35 (I): H 8.080 8.080 7.530 0.550 RESID 36 (P): HA 3.630 3.630 4.476 -0.846 RESID 36 (P): C 176.140 176.140 175.284 0.856 RESID 36 (P): CA 62.719 62.719 63.051 -0.332 RESID 36 (P): CB 32.369 32.369 31.341 1.028 RESID 37 (Y): N 116.131 116.131 120.624 -4.493 RESID 37 (Y): HA 5.330 5.330 5.264 0.066 RESID 37 (Y): C 173.387 173.387 174.733 -1.346 RESID 37 (Y): CA 55.470 55.470 55.049 0.421 RESID 37 (Y): CB 41.591 41.591 41.295 0.296 RESID 37 (Y): H 7.800 7.800 7.612 0.188 RESID 38 (K): N 121.946 121.946 122.682 -0.736 RESID 38 (K): HA 4.431 4.431 4.571 -0.140 RESID 38 (K): C 174.738 174.738 175.493 -0.755 RESID 38 (K): CA 54.361 54.361 54.913 -0.552 RESID 38 (K): CB 34.923 34.923 33.662 1.261 RESID 38 (K): H 8.503 8.503 8.293 0.209 RESID 39 (S): N 120.077 120.077 120.666 -0.589 RESID 39 (S): HA 5.385 5.385 4.739 0.646 RESID 39 (S): C 173.918 173.918 174.257 -0.339 RESID 39 (S): CA 56.397 56.397 57.742 -1.345 RESID 39 (S): H 8.582 8.582 8.812 -0.230 RESID 40 (H): N 122.433 122.433 127.203 -4.770 RESID 40 (H): HA 4.869 4.869 4.868 0.001 RESID 40 (H): C 177.411 177.411 173.776 3.635 RESID 40 (H): CA 54.135 54.135 54.520 -0.385 RESID 40 (H): CB 31.834 31.834 33.061 -1.227 RESID 40 (H): H 9.181 9.181 8.750 0.431 RESID 41 (L): N 124.941 124.941 124.579 0.362 RESID 41 (L): HA 4.212 4.212 4.617 -0.405 RESID 41 (L): C 176.019 176.019 176.471 -0.452 RESID 41 (L): CA 54.091 54.091 53.531 0.560 RESID 41 (L): CB 41.484 41.484 42.060 -0.576 RESID 41 (L): H 8.962 8.962 8.776 0.186 RESID 42 (I): N 125.196 125.196 125.180 0.016 RESID 42 (I): HA 3.872 3.872 4.138 -0.266 RESID 42 (I): C 174.635 174.635 174.973 -0.338 RESID 42 (I): CA 57.216 57.216 60.612 -3.397 RESID 42 (I): CB 39.117 39.117 38.758 0.359 RESID 42 (I): H 9.004 9.004 8.813 0.191 RESID 43 (N): N 127.683 127.683 126.755 0.928 RESID 43 (N): HA 4.656 4.656 4.638 0.018 RESID 43 (N): C 176.253 176.253 175.706 0.547 RESID 43 (N): CA 50.962 50.962 52.307 -1.345 RESID 43 (N): CB 36.858 36.858 37.445 -0.587 RESID 43 (N): H 8.886 8.886 8.994 -0.108 RESID 44 (L): N 125.852 125.852 119.948 5.904 RESID 44 (L): HA 3.699 3.699 3.909 -0.210 RESID 44 (L): C 177.784 177.784 176.259 1.525 RESID 44 (L): CA 56.673 56.673 55.778 0.895 RESID 44 (L): CB 40.064 40.064 39.777 0.287 RESID 44 (L): H 8.334 8.334 8.147 0.187 RESID 45 (G): N 105.251 105.251 103.016 2.235 RESID 45 (G): C 173.363 173.363 173.853 -0.490 RESID 45 (G): CA 45.032 45.032 44.436 0.596 RESID 45 (G): H 8.057 8.057 8.221 -0.164 RESID 46 (D): N 122.673 122.673 123.454 -0.781 RESID 46 (D): HA 4.514 4.514 4.598 -0.084 RESID 46 (D): C 173.785 173.785 175.449 -1.664 RESID 46 (D): CA 52.786 52.786 53.917 -1.131 RESID 46 (D): CB 39.985 39.985 41.156 -1.171 RESID 46 (D): H 7.352 7.352 7.707 -0.355 RESID 47 (K): N 123.186 123.186 125.903 -2.717 RESID 47 (K): HA 3.955 3.955 4.837 -0.882 RESID 47 (K): CA 55.241 55.241 53.585 1.656 RESID 47 (K): H 8.417 8.417 8.179 0.238 RESID 48 (P): HA 4.450 4.450 4.353 0.097 RESID 48 (P): C 177.591 177.591 177.383 0.208 RESID 48 (P): CA 61.590 61.590 62.418 -0.828 RESID 48 (P): CB 32.544 32.544 32.669 -0.125 RESID 49 (Q): N 123.601 123.601 119.650 3.951 RESID 49 (Q): HA 3.692 3.692 4.006 -0.314 RESID 49 (Q): C 178.311 178.311 177.887 0.424 RESID 49 (Q): CA 59.294 59.294 59.781 -0.487 RESID 49 (Q): CB 27.497 27.497 28.161 -0.664 RESID 49 (Q): H 8.874 8.874 8.662 0.212 RESID 50 (W): N 114.994 114.994 116.755 -1.761 RESID 50 (W): HA 4.132 4.132 4.387 -0.255 RESID 50 (W): CA 58.508 58.508 58.347 0.161 RESID 50 (W): CB 26.997 26.997 28.390 -1.393 RESID 50 (W): H 7.970 7.970 8.204 -0.234 RESID 51 (F): N 122.480 122.480 117.547 4.933 RESID 51 (F): HA 3.400 3.400 4.400 -1.000 RESID 51 (F): C 175.345 175.345 177.767 -2.422 RESID 51 (F): CA 59.355 59.355 58.940 0.415 RESID 51 (F): CB 38.476 38.476 38.186 0.290 RESID 51 (F): H 5.898 5.898 7.570 -1.672 RESID 52 (L): N 120.486 120.486 122.160 -1.674 RESID 52 (L): HA 3.506 3.506 4.121 -0.615 RESID 52 (L): C 178.694 178.694 178.049 0.645 RESID 52 (L): CA 55.953 55.953 57.496 -1.543 RESID 52 (L): CB 40.775 40.775 41.946 -1.171 RESID 52 (L): H 7.023 7.023 8.051 -1.028 RESID 53 (E): N 115.068 115.068 117.949 -2.881 RESID 53 (E): HA 3.744 3.744 4.011 -0.267 RESID 53 (E): C 177.190 177.190 177.949 -0.759 RESID 53 (E): CA 58.228 58.228 58.698 -0.470 RESID 53 (E): CB 29.441 29.441 30.113 -0.672 RESID 53 (E): H 7.178 7.178 7.876 -0.698 RESID 54 (I): N 115.822 115.822 116.793 -0.971 RESID 54 (I): HA 3.991 3.991 3.469 0.522 RESID 54 (I): C 176.523 176.523 174.412 2.111 RESID 54 (I): CA 55.349 55.349 60.233 -4.884 RESID 54 (I): CB 41.426 41.426 38.161 3.265 RESID 54 (I): H 6.613 6.613 7.353 -0.740 RESID 55 (S): N 113.054 113.054 115.598 -2.544 RESID 55 (S): HA 4.421 4.421 4.947 -0.526 RESID 55 (S): CA 53.131 53.131 55.381 -2.250 RESID 55 (S): H 7.349 7.349 7.533 -0.184 RESID 56 (P): HA 4.253 4.253 4.558 -0.305 RESID 56 (P): C 178.505 178.505 176.973 1.532 RESID 56 (P): CA 64.897 64.897 64.405 0.492 RESID 56 (P): CB 32.053 32.053 32.129 -0.076 RESID 57 (E): N 114.958 114.958 114.901 0.057 RESID 57 (E): HA 4.143 4.143 4.541 -0.398 RESID 57 (E): C 177.257 177.257 177.383 -0.126 RESID 57 (E): CA 56.067 56.067 55.688 0.379 RESID 57 (E): CB 29.651 29.651 30.541 -0.890 RESID 57 (E): H 8.398 8.398 8.116 0.282 RESID 58 (G): N 109.464 109.464 109.816 -0.352 RESID 58 (G): C 173.105 173.105 173.927 -0.822 RESID 58 (G): CA 46.463 46.463 46.213 0.250 RESID 58 (G): H 8.425 8.425 8.227 0.198 RESID 59 (K): N 117.040 117.040 121.700 -4.660 RESID 59 (K): HA 4.298 4.298 4.381 -0.083 RESID 59 (K): C 175.997 175.997 174.700 1.297 RESID 59 (K): CA 56.030 56.030 55.943 0.087 RESID 59 (K): CB 34.302 34.302 33.420 0.882 RESID 59 (K): H 6.747 6.747 7.800 -1.053 RESID 60 (V): N 109.975 109.975 124.095 -14.120 RESID 60 (V): HA 4.318 4.318 4.578 -0.260 RESID 60 (V): CA 58.159 58.159 58.817 -0.658 RESID 60 (V): H 7.883 7.883 7.924 -0.041 RESID 61 (P): HA 5.202 5.202 4.972 0.230 RESID 61 (P): C 175.919 175.919 175.764 0.155 RESID 61 (P): CA 61.583 61.583 62.540 -0.957 RESID 62 (V): N 113.035 113.035 120.628 -7.593 RESID 62 (V): HA 3.963 3.963 4.727 -0.764 RESID 62 (V): C 174.919 174.919 175.263 -0.344 RESID 62 (V): CA 60.500 60.500 60.804 -0.304 RESID 62 (V): CB 35.179 35.179 35.843 -0.664 RESID 62 (V): H 7.569 7.569 8.533 -0.964 RESID 63 (V): N 124.000 124.000 125.176 -1.176 RESID 63 (V): HA 5.307 5.307 4.156 1.151 RESID 63 (V): C 172.715 172.715 174.579 -1.864 RESID 63 (V): CA 59.545 59.545 62.107 -2.562 RESID 63 (V): CB 35.907 35.907 32.067 3.840 RESID 63 (V): H 9.122 9.122 8.492 0.630 RESID 64 (K): N 130.388 130.388 128.527 1.861 RESID 64 (K): HA 4.067 4.067 5.149 -1.082 RESID 64 (K): C 174.781 174.781 175.399 -0.618 RESID 64 (K): CA 54.922 54.922 54.760 0.162 RESID 64 (K): CB 30.886 30.886 33.802 -2.916 RESID 64 (K): H 8.208 8.208 8.539 -0.331 RESID 65 (I): N 128.922 128.922 124.847 4.075 RESID 65 (I): HA 4.019 4.019 4.109 -0.090 RESID 65 (I): C 174.635 174.635 175.483 -0.848 RESID 65 (I): CA 59.785 59.785 62.074 -2.289 RESID 65 (I): CB 35.970 35.970 38.505 -2.535 RESID 65 (I): H 8.626 8.626 8.144 0.482 RESID 66 (D): N 127.369 127.369 127.551 -0.182 RESID 66 (D): C 174.467 174.467 175.528 -1.061 RESID 66 (D): CA 56.148 56.148 55.837 0.311 RESID 66 (D): CB 38.893 38.893 39.002 -0.108 RESID 66 (D): H 8.866 8.866 8.986 -0.120 RESID 67 (D): N 113.944 113.944 114.577 -0.633 RESID 67 (D): HA 4.070 4.070 4.313 -0.243 RESID 67 (D): C 174.427 174.427 175.042 -0.615 RESID 67 (D): CA 55.156 55.156 55.507 -0.351 RESID 67 (D): CB 40.421 40.421 40.653 -0.232 RESID 67 (D): H 8.434 8.434 8.579 -0.145 RESID 68 (K): N 119.956 119.956 118.089 1.867 RESID 68 (K): HA 4.572 4.572 4.767 -0.195 RESID 68 (K): C 174.040 174.040 174.989 -0.949 RESID 68 (K): CA 54.676 54.676 55.210 -0.534 RESID 68 (K): CB 35.489 35.489 35.126 0.363 RESID 68 (K): H 7.577 7.577 7.781 -0.204 RESID 69 (W): N 122.853 122.853 123.924 -1.071 RESID 69 (W): HA 4.854 4.854 5.721 -0.867 RESID 69 (W): C 176.556 176.556 174.572 1.984 RESID 69 (W): CA 56.882 56.882 55.455 1.427 RESID 69 (W): CB 28.888 28.888 31.703 -2.815 RESID 69 (W): H 8.687 8.687 8.518 0.169 RESID 70 (V): N 127.990 127.990 125.599 2.391 RESID 70 (V): HA 4.129 4.129 4.221 -0.092 RESID 70 (V): C 173.745 173.745 174.713 -0.968 RESID 70 (V): CA 62.587 62.587 61.026 1.561 RESID 70 (V): CB 34.259 34.259 34.826 -0.567 RESID 70 (V): H 9.547 9.547 8.484 1.063 RESID 71 (A): N 129.558 129.558 125.608 3.950 RESID 71 (A): HA 4.967 4.967 4.725 0.242 RESID 71 (A): C 176.223 176.223 176.137 0.086 RESID 71 (A): CA 50.761 50.761 51.762 -1.001 RESID 71 (A): CB 21.705 21.705 20.186 1.519 RESID 71 (A): H 8.255 8.255 8.348 -0.093 RESID 72 (D): N 111.587 111.587 119.267 -7.680 RESID 72 (D): HA 4.074 4.074 4.702 -0.628 RESID 72 (D): C 177.047 177.047 177.193 -0.146 RESID 72 (D): CA 56.238 56.238 53.249 2.989 RESID 72 (D): CB 40.919 40.919 42.706 -1.786 RESID 72 (D): H 7.976 7.976 7.662 0.314 RESID 73 (S): N 121.884 121.884 119.449 2.435 RESID 73 (S): HA 4.703 4.703 3.903 0.800 RESID 73 (S): C 174.737 174.737 175.317 -0.580 RESID 73 (S): CA 63.512 63.512 60.705 2.807 RESID 73 (S): CB 29.925 29.925 62.300 -32.375 RESID 73 (S): H 9.236 9.236 8.403 0.833 RESID 74 (D): N 120.812 120.812 121.584 -0.772 RESID 74 (D): HA 4.228 4.228 4.560 -0.332 RESID 74 (D): C 178.633 178.633 177.370 1.263 RESID 74 (D): CA 57.903 57.903 56.339 1.564 RESID 74 (D): CB 40.768 40.768 41.181 -0.413 RESID 74 (D): H 8.115 8.115 7.774 0.341 RESID 75 (V): N 122.478 122.478 119.506 2.972 RESID 75 (V): HA 3.542 3.542 3.923 -0.381 RESID 75 (V): C 179.590 179.590 177.578 2.012 RESID 75 (V): CA 65.454 65.454 64.792 0.662 RESID 75 (V): CB 29.243 29.243 32.759 -3.516 RESID 75 (V): H 7.368 7.368 7.438 -0.070 RESID 76 (I): N 118.682 118.682 117.182 1.500 RESID 76 (I): HA 3.090 3.090 3.810 -0.720 RESID 76 (I): C 177.629 177.629 176.545 1.084 RESID 76 (I): CA 65.986 65.986 64.730 1.256 RESID 76 (I): CB 38.893 38.893 37.535 1.358 RESID 76 (I): H 8.717 8.717 7.871 0.846 RESID 77 (V): N 112.358 112.358 118.152 -5.794 RESID 77 (V): HA 3.644 3.644 3.789 -0.145 RESID 77 (V): C 178.463 178.463 177.593 0.870 RESID 77 (V): CA 66.791 66.791 64.709 2.082 RESID 77 (V): CB 30.486 30.486 31.986 -1.500 RESID 77 (V): H 7.923 7.923 7.349 0.574 RESID 78 (G): N 108.147 108.147 106.744 1.403 RESID 78 (G): C 176.557 176.557 175.405 1.152 RESID 78 (G): CA 46.996 46.996 46.446 0.550 RESID 78 (G): H 7.373 7.373 7.537 -0.164 RESID 79 (I): N 124.258 124.258 123.171 1.087 RESID 79 (I): HA 3.789 3.789 3.875 -0.086 RESID 79 (I): C 178.569 178.569 177.076 1.493 RESID 79 (I): CA 64.946 64.946 63.659 1.287 RESID 79 (I): H 7.900 7.900 7.810 0.090 RESID 80 (L): N 117.638 117.638 121.253 -3.615 RESID 80 (L): HA 3.721 3.721 3.848 -0.127 RESID 80 (L): C 178.708 178.708 178.156 0.552 RESID 80 (L): CA 57.887 57.887 58.876 -0.989 RESID 80 (L): CB 41.708 41.708 41.902 -0.194 RESID 80 (L): H 8.332 8.332 7.524 0.808 RESID 81 (E): N 117.844 117.844 116.653 1.191 RESID 81 (E): HA 3.630 3.630 3.965 -0.335 RESID 81 (E): C 177.263 177.263 179.604 -2.341 RESID 81 (E): CA 58.441 58.441 59.341 -0.900 RESID 81 (E): CB 29.607 29.607 29.013 0.594 RESID 81 (E): H 7.444 7.444 8.318 -0.874 RESID 82 (E): N 117.032 117.032 119.642 -2.610 RESID 82 (E): HA 3.860 3.860 4.076 -0.216 RESID 82 (E): C 178.850 178.850 177.812 1.038 RESID 82 (E): CA 58.686 58.686 58.782 -0.096 RESID 82 (E): CB 29.866 29.866 29.568 0.298 RESID 82 (E): H 7.352 7.352 7.515 -0.163 RESID 83 (K): N 115.040 115.040 115.743 -0.703 RESID 83 (K): HA 4.012 4.012 4.405 -0.393 RESID 83 (K): C 176.701 176.701 176.228 0.473 RESID 83 (K): CA 57.068 57.068 55.006 2.062 RESID 83 (K): CB 33.157 33.157 32.378 0.779 RESID 83 (K): H 8.178 8.178 7.612 0.566 RESID 84 (N): N 115.812 115.812 120.609 -4.797 RESID 84 (N): HA 5.094 5.094 4.928 0.166 RESID 84 (N): CA 50.993 50.993 51.070 -0.077 RESID 84 (N): H 7.568 7.568 7.439 0.129 RESID 85 (P): HA 4.522 4.522 4.460 0.062 RESID 88 (P): HA 4.404 4.404 4.505 -0.101 RESID 88 (P): C 177.373 177.373 176.009 1.364 RESID 88 (P): CA 63.203 63.203 62.831 0.372 RESID 88 (P): CB 32.108 32.108 32.789 -0.681 RESID 89 (L): N 122.635 122.635 122.291 0.344 RESID 89 (L): HA 4.527 4.527 4.598 -0.071 RESID 89 (L): C 175.965 175.965 175.792 0.173 RESID 89 (L): CA 53.265 53.265 54.253 -0.988 RESID 89 (L): CB 44.294 44.294 42.486 1.808 RESID 89 (L): H 9.718 9.718 8.714 1.004 RESID 90 (A): N 122.752 122.752 123.028 -0.276 RESID 90 (A): HA 4.026 4.026 4.328 -0.302 RESID 90 (A): C 177.874 177.874 177.073 0.801 RESID 90 (A): CA 53.715 53.715 52.385 1.330 RESID 90 (A): CB 18.560 18.560 17.798 0.762 RESID 90 (A): H 7.170 7.170 8.100 -0.930 RESID 91 (T): N 122.865 122.865 119.922 2.943 RESID 91 (T): HA 4.369 4.369 4.587 -0.218 RESID 91 (T): CA 61.192 61.192 59.000 2.192 RESID 91 (T): H 8.714 8.714 7.824 0.890 RESID 92 (P): HA 5.148 5.148 4.864 0.284 RESID 93 (P): HA 4.065 4.065 4.502 -0.437 RESID 93 (P): C 178.504 178.504 178.281 0.223 RESID 93 (P): CA 65.229 65.229 62.550 2.679 RESID 93 (P): CB 31.823 31.823 32.398 -0.574 RESID 94 (E): N 117.719 117.719 118.971 -1.252 RESID 94 (E): HA 3.924 3.924 3.946 -0.022 RESID 94 (E): C 177.340 177.340 178.844 -1.504 RESID 94 (E): CA 58.483 58.483 59.221 -0.738 RESID 94 (E): CB 27.860 27.860 28.897 -1.037 RESID 94 (E): H 9.612 9.612 8.492 1.120 RESID 95 (F): N 117.543 117.543 117.101 0.442 RESID 95 (F): HA 4.948 4.948 4.089 0.859 RESID 95 (F): C 175.509 175.509 177.391 -1.882 RESID 95 (F): CA 54.683 54.683 60.184 -5.502 RESID 95 (F): CB 40.003 40.003 37.798 2.205 RESID 95 (F): H 7.890 7.890 7.798 0.092 RESID 96 (A): N 119.931 119.931 121.080 -1.149 RESID 96 (A): HA 3.799 3.799 4.090 -0.291 RESID 96 (A): C 178.386 178.386 178.957 -0.571 RESID 96 (A): CA 55.419 55.419 54.991 0.428 RESID 96 (A): CB 18.822 18.822 18.520 0.302 RESID 96 (A): H 7.194 7.194 7.833 -0.639 RESID 97 (S): N 109.667 109.667 114.965 -5.298 RESID 97 (S): HA 4.510 4.510 4.297 0.213 RESID 97 (S): C 175.082 175.082 176.785 -1.703 RESID 97 (S): CA 57.679 57.679 61.272 -3.593 RESID 97 (S): CB 63.729 63.729 62.618 1.111 RESID 97 (S): H 8.379 8.379 7.592 0.787 RESID 98 (V): N 126.440 126.440 123.530 2.910 RESID 98 (V): HA 3.441 3.441 3.745 -0.304 RESID 98 (V): C 176.681 176.681 178.442 -1.761 RESID 98 (V): CA 64.899 64.899 66.282 -1.383 RESID 98 (V): CB 30.148 30.148 31.343 -1.195 RESID 98 (V): H 7.190 7.190 7.518 -0.328 RESID 99 (G): N 113.063 113.063 107.498 5.565 RESID 99 (G): C 177.175 177.175 175.796 1.379 RESID 99 (G): CA 45.430 45.430 47.646 -2.216 RESID 99 (G): H 8.628 8.628 8.392 0.236 RESID 100 (S): N 116.309 116.309 116.448 -0.139 RESID 100 (S): HA 3.964 3.964 4.383 -0.419 RESID 100 (S): C 176.123 176.123 175.780 0.343 RESID 100 (S): CA 61.835 61.835 61.106 0.729 RESID 100 (S): CB 63.268 63.268 62.736 0.533 RESID 100 (S): H 7.899 7.899 8.073 -0.174 RESID 101 (K): N 119.823 119.823 119.955 -0.132 RESID 101 (K): HA 4.489 4.489 4.445 0.044 RESID 101 (K): C 178.306 178.306 177.616 0.690 RESID 101 (K): CA 55.992 55.992 58.149 -2.157 RESID 101 (K): CB 31.858 31.858 33.553 -1.694 RESID 101 (K): H 9.026 9.026 7.590 1.436 RESID 102 (I): N 123.208 123.208 121.470 1.738 RESID 102 (I): HA 4.196 4.196 3.933 0.263 RESID 102 (I): C 176.462 176.462 177.630 -1.168 RESID 102 (I): CA 66.851 66.851 65.043 1.808 RESID 102 (I): H 7.902 7.902 7.448 0.454 RESID 103 (F): N 119.708 119.708 120.500 -0.792 RESID 103 (F): CA 63.818 63.818 63.599 0.219 RESID 103 (F): H 9.664 9.664 8.349 1.315 RESID 104 (P): HA 3.815 3.815 4.013 -0.198 RESID 104 (P): C 179.640 179.640 178.333 1.307 RESID 104 (P): CA 65.727 65.727 65.316 0.411 RESID 104 (P): CB 30.011 30.011 31.038 -1.027 RESID 105 (S): N 113.094 113.094 116.393 -3.299 RESID 105 (S): HA 4.097 4.097 3.597 0.500 RESID 105 (S): C 176.990 176.990 175.950 1.040 RESID 105 (S): CA 62.385 62.385 61.762 0.623 RESID 105 (S): H 7.191 7.191 7.518 -0.327 RESID 106 (F): N 128.207 128.207 117.889 10.318 RESID 106 (F): HA 4.336 4.336 4.257 0.079 RESID 106 (F): C 174.640 174.640 176.567 -1.927 RESID 106 (F): CA 59.637 59.637 60.173 -0.536 RESID 106 (F): CB 36.845 36.845 38.497 -1.652 RESID 106 (F): H 8.767 8.767 7.783 0.984 RESID 107 (V): N 122.668 122.668 120.632 2.036 RESID 107 (V): HA 1.926 1.926 3.309 -1.383 RESID 107 (V): C 177.013 177.013 177.063 -0.050 RESID 107 (V): CA 66.785 66.785 65.238 1.547 RESID 107 (V): CB 31.227 31.227 31.156 0.071 RESID 107 (V): H 7.656 7.656 6.548 1.108 RESID 108 (K): N 115.475 115.475 121.079 -5.604 RESID 108 (K): HA 3.670 3.670 3.786 -0.116 RESID 108 (K): C 179.042 179.042 178.812 0.230 RESID 108 (K): CA 59.396 59.396 59.488 -0.092 RESID 108 (K): CB 32.539 32.539 32.034 0.505 RESID 108 (K): H 7.124 7.124 7.410 -0.286 RESID 109 (F): N 118.134 118.134 114.364 3.770 RESID 109 (F): HA 4.685 4.685 4.387 0.298 RESID 109 (F): C 177.169 177.169 177.759 -0.590 RESID 109 (F): CA 57.809 57.809 58.480 -0.671 RESID 109 (F): CB 39.427 39.427 38.702 0.725 RESID 109 (F): H 7.239 7.239 7.503 -0.264 RESID 110 (L): N 121.378 121.378 118.254 3.124 RESID 110 (L): HA 2.948 2.948 4.356 -1.408 RESID 110 (L): C 176.756 176.756 177.585 -0.829 RESID 110 (L): CA 57.958 57.958 57.381 0.577 RESID 110 (L): CB 40.379 40.379 41.432 -1.053 RESID 110 (L): H 8.673 8.673 7.337 1.336 RESID 111 (K): N 111.191 111.191 116.639 -5.448 RESID 111 (K): HA 3.684 3.684 4.130 -0.446 RESID 111 (K): C 175.985 175.985 176.328 -0.343 RESID 111 (K): CA 57.117 57.117 56.769 0.348 RESID 111 (K): CB 33.039 33.039 32.444 0.595 RESID 111 (K): H 7.099 7.099 7.471 -0.372 RESID 112 (S): N 114.765 114.765 114.716 0.049 RESID 112 (S): HA 4.018 4.018 4.623 -0.605 RESID 112 (S): C 176.588 176.588 173.440 3.148 RESID 112 (S): CA 58.864 58.864 57.394 1.470 RESID 112 (S): CB 62.564 62.564 63.889 -1.325 RESID 112 (S): H 6.943 6.943 7.514 -0.571 RESID 113 (K): N 128.239 128.239 127.215 1.024 RESID 113 (K): HA 4.578 4.578 4.599 -0.021 RESID 113 (K): C 175.235 175.235 175.859 -0.624 RESID 113 (K): CA 54.420 54.420 55.517 -1.097 RESID 113 (K): CB 32.703 32.703 32.185 0.518 RESID 113 (K): H 8.918 8.918 8.779 0.139 RESID 114 (D): N 120.988 120.988 122.521 -1.533 RESID 114 (D): HA 5.075 5.075 4.727 0.348 RESID 114 (D): CA 50.164 50.164 52.758 -2.594 RESID 114 (D): H 7.975 7.975 7.686 0.289 RESID 115 (P): HA 4.462 4.462 4.342 0.120 RESID 115 (P): C 177.103 177.103 175.746 1.357 RESID 115 (P): CA 63.487 63.487 63.047 0.440 RESID 115 (P): CB 32.451 32.451 30.061 2.390 RESID 116 (N): N 115.697 115.697 121.481 -5.784 RESID 116 (N): HA 4.930 4.930 4.596 0.334 RESID 116 (N): C 175.666 175.666 174.546 1.120 RESID 116 (N): CA 52.966 52.966 52.578 0.388 RESID 116 (N): CB 39.101 39.101 37.921 1.180 RESID 116 (N): H 8.319 8.319 8.041 0.278 RESID 117 (D): N 118.852 118.852 122.763 -3.911 RESID 117 (D): HA 4.291 4.291 4.721 -0.430 RESID 117 (D): CA 54.398 54.398 55.621 -1.223 RESID 117 (D): H 7.623 7.623 7.666 -0.043 RESID 118 (G): N 108.732 108.732 107.768 0.964 RESID 118 (G): C 176.672 176.672 176.011 0.661 RESID 118 (G): CA 45.699 45.699 47.420 -1.721 RESID 118 (G): H 8.589 8.589 8.767 -0.178 RESID 119 (T): N 116.328 116.328 112.348 3.980 RESID 119 (T): HA 3.826 3.826 3.938 -0.112 RESID 119 (T): C 179.237 179.237 175.621 3.616 RESID 119 (T): CA 65.725 65.725 63.859 1.866 RESID 119 (T): CB 69.060 69.060 68.443 0.617 RESID 119 (T): H 8.827 8.827 7.863 0.964 RESID 120 (E): N 127.137 127.137 121.959 5.178 RESID 120 (E): HA 2.222 2.222 3.822 -1.600 RESID 120 (E): C 177.416 177.416 178.104 -0.688 RESID 120 (E): CA 59.576 59.576 58.675 0.901 RESID 120 (E): H 8.719 8.719 7.392 1.327 RESID 121 (Q): N 117.420 117.420 118.037 -0.617 RESID 121 (Q): HA 4.233 4.233 4.274 -0.041 RESID 121 (Q): C 178.081 178.081 178.103 -0.022 RESID 121 (Q): CA 59.728 59.728 57.490 2.238 RESID 121 (Q): CB 27.025 27.025 28.571 -1.546 RESID 121 (Q): H 7.778 7.778 7.684 0.094 RESID 122 (A): N 121.070 121.070 123.026 -1.956 RESID 122 (A): HA 4.063 4.063 4.113 -0.050 RESID 122 (A): C 180.410 180.410 178.828 1.582 RESID 122 (A): CA 55.013 55.013 55.013 0.000 RESID 122 (A): CB 18.039 18.039 18.363 -0.324 RESID 122 (A): H 7.773 7.773 7.674 0.099 RESID 123 (L): N 118.605 118.605 120.453 -1.848 RESID 123 (L): HA 4.067 4.067 4.218 -0.151 RESID 123 (L): C 178.651 178.651 178.225 0.426 RESID 123 (L): CA 57.624 57.624 57.770 -0.146 RESID 123 (L): CB 40.392 40.392 41.835 -1.443 RESID 123 (L): H 7.185 7.185 7.444 -0.259 RESID 124 (L): N 120.280 120.280 120.411 -0.131 RESID 124 (L): HA 3.960 3.960 4.161 -0.201 RESID 124 (L): C 179.228 179.228 178.742 0.486 RESID 124 (L): CA 58.625 58.625 58.508 0.117 RESID 124 (L): CB 41.753 41.753 41.715 0.038 RESID 124 (L): H 8.513 8.513 7.599 0.914 RESID 125 (E): N 118.247 118.247 117.473 0.774 RESID 125 (E): HA 3.941 3.941 4.109 -0.168 RESID 125 (E): C 176.250 176.250 179.590 -3.340 RESID 125 (E): CA 59.513 59.513 59.277 0.236 RESID 125 (E): CB 32.896 32.896 29.059 3.837 RESID 125 (E): H 8.398 8.398 8.194 0.204 RESID 126 (E): N 118.526 118.526 119.455 -0.929 RESID 126 (E): HA 4.661 4.661 4.327 0.334 RESID 126 (E): C 180.722 180.722 179.322 1.400 RESID 126 (E): CA 58.824 58.824 58.115 0.709 RESID 126 (E): CB 29.540 29.540 29.775 -0.235 RESID 126 (E): H 7.480 7.480 7.834 -0.354 RESID 127 (L): N 121.843 121.843 120.483 1.360 RESID 127 (L): HA 3.979 3.979 4.174 -0.195 RESID 127 (L): C 178.723 178.723 178.678 0.045 RESID 127 (L): CA 58.141 58.141 57.677 0.464 RESID 127 (L): CB 42.060 42.060 41.794 0.266 RESID 127 (L): H 8.580 8.580 8.593 -0.013 RESID 128 (K): N 121.130 121.130 119.968 1.162 RESID 128 (K): HA 3.805 3.805 3.989 -0.184 RESID 128 (K): C 179.386 179.386 178.350 1.036 RESID 128 (K): CA 59.767 59.767 59.737 0.030 RESID 128 (K): CB 32.086 32.086 32.324 -0.238 RESID 128 (K): H 9.034 9.034 8.265 0.769 RESID 129 (A): N 123.054 123.054 121.870 1.184 RESID 129 (A): HA 4.168 4.168 4.268 -0.100 RESID 129 (A): C 181.182 181.182 179.759 1.423 RESID 129 (A): CA 54.822 54.822 54.962 -0.140 RESID 129 (A): CB 17.462 17.462 18.188 -0.726 RESID 129 (A): H 7.878 7.878 7.569 0.309 RESID 130 (L): N 121.009 121.009 119.543 1.466 RESID 130 (L): HA 3.984 3.984 4.160 -0.176 RESID 130 (L): C 177.426 177.426 178.312 -0.886 RESID 130 (L): CA 57.653 57.653 58.117 -0.464 RESID 130 (L): CB 40.935 40.935 42.121 -1.186 RESID 130 (L): H 7.564 7.564 7.721 -0.157 RESID 131 (D): N 120.652 120.652 119.223 1.429 RESID 131 (D): HA 4.144 4.144 4.491 -0.347 RESID 131 (D): C 177.697 177.697 178.506 -0.809 RESID 131 (D): CA 59.192 59.192 58.027 1.165 RESID 131 (D): CB 44.040 44.040 40.782 3.257 RESID 131 (D): H 8.426 8.426 8.565 -0.139 RESID 132 (G): N 102.718 102.718 106.710 -3.992 RESID 132 (G): C 176.694 176.694 176.412 0.282 RESID 132 (G): CA 46.864 46.864 46.874 -0.010 RESID 132 (G): H 8.349 8.349 8.006 0.343 RESID 133 (H): N 122.295 122.295 120.278 2.017 RESID 133 (H): HA 4.125 4.125 4.500 -0.375 RESID 133 (H): C 177.935 177.935 176.742 1.193 RESID 133 (H): CA 60.850 60.850 59.851 0.999 RESID 133 (H): CB 31.196 31.196 30.218 0.978 RESID 133 (H): H 7.856 7.856 8.006 -0.150 RESID 134 (L): N 119.514 119.514 119.404 0.110 RESID 134 (L): HA 4.213 4.213 4.114 0.099 RESID 134 (L): C 178.328 178.328 178.211 0.117 RESID 134 (L): CA 56.394 56.394 57.280 -0.886 RESID 134 (L): CB 43.012 43.012 41.636 1.376 RESID 134 (L): H 8.257 8.257 8.006 0.251 RESID 135 (K): N 119.999 119.999 116.578 3.421 RESID 135 (K): HA 2.763 2.763 4.118 -1.355 RESID 135 (K): C 176.746 176.746 178.369 -1.623 RESID 135 (K): CA 59.281 59.281 58.675 0.606 RESID 135 (K): CB 32.223 32.223 32.269 -0.046 RESID 135 (K): H 7.679 7.679 7.534 0.145 RESID 136 (V): N 112.493 112.493 112.251 0.242 RESID 136 (V): HA 3.730 3.730 3.872 -0.142 RESID 136 (V): C 176.418 176.418 176.508 -0.090 RESID 136 (V): CA 62.940 62.940 63.917 -0.977 RESID 136 (V): CB 33.427 33.427 31.598 1.829 RESID 136 (V): H 6.428 6.428 7.483 -1.055 RESID 137 (H): N 117.159 117.159 117.914 -0.755 RESID 137 (H): HA 4.490 4.490 4.777 -0.287 RESID 137 (H): C 172.863 172.863 175.931 -3.068 RESID 137 (H): CA 55.224 55.224 56.932 -1.708 RESID 137 (H): CB 29.640 29.640 32.436 -2.796 RESID 137 (H): H 8.040 8.040 8.028 0.012 RESID 138 (G): N 104.231 104.231 108.777 -4.546 RESID 138 (G): CA 44.931 44.931 44.962 -0.031 RESID 138 (G): H 7.314 7.314 8.437 -1.123 RESID 139 (P): HA 4.655 4.655 4.344 0.311 RESID 139 (P): C 175.688 175.688 176.660 -0.972 RESID 139 (P): CA 64.247 64.247 62.109 2.138 RESID 139 (P): CB 34.522 34.522 32.209 2.313 RESID 140 (F): N 117.517 117.517 116.243 1.274 RESID 140 (F): HA 5.063 5.063 4.297 0.766 RESID 140 (F): C 176.165 176.165 177.940 -1.775 RESID 140 (F): CA 56.863 56.863 58.447 -1.583 RESID 140 (F): CB 38.670 38.670 39.195 -0.525 RESID 140 (F): H 8.326 8.326 7.938 0.388 RESID 141 (I): N 119.485 119.485 117.642 1.843 RESID 141 (I): HA 5.563 5.563 3.640 1.923 RESID 141 (I): C 176.113 176.113 175.578 0.535 RESID 141 (I): CA 66.078 66.078 63.214 2.864 RESID 141 (I): CB 35.729 35.729 37.936 -2.207 RESID 141 (I): H 9.250 9.250 8.553 0.697 RESID 142 (A): N 117.432 117.432 120.993 -3.561 RESID 142 (A): HA 4.269 4.269 3.873 0.396 RESID 142 (A): C 177.145 177.145 178.017 -0.872 RESID 142 (A): CA 49.064 49.064 52.677 -3.613 RESID 142 (A): CB 19.320 19.320 19.398 -0.078 RESID 142 (A): H 9.176 9.176 7.576 1.600 RESID 143 (G): N 111.518 111.518 105.542 5.976 RESID 143 (G): C 173.768 173.768 174.385 -0.617 RESID 143 (G): CA 45.621 45.621 45.396 0.225 RESID 143 (G): H 7.535 7.535 8.207 -0.672 RESID 144 (E): N 121.721 121.721 118.674 3.047 RESID 144 (E): HA 3.996 3.996 4.561 -0.565 RESID 144 (E): C 176.140 176.140 175.596 0.544 RESID 144 (E): CA 58.355 58.355 56.612 1.743 RESID 144 (E): CB 30.601 30.601 32.463 -1.862 RESID 144 (E): H 8.597 8.597 8.540 0.057 RESID 145 (K): N 116.857 116.857 117.036 -0.179 RESID 145 (K): HA 4.564 4.564 4.776 -0.212 RESID 145 (K): C 174.738 174.738 174.721 0.017 RESID 145 (K): CA 53.925 53.925 55.316 -1.391 RESID 145 (K): CB 34.238 34.238 34.569 -0.331 RESID 145 (K): H 7.804 7.804 7.930 -0.126 RESID 146 (I): N 124.311 124.311 121.721 2.590 RESID 146 (I): HA 3.373 3.373 4.277 -0.904 RESID 146 (I): C 173.792 173.792 175.735 -1.943 RESID 146 (I): CA 60.869 60.869 61.709 -0.840 RESID 146 (I): CB 38.255 38.255 35.854 2.401 RESID 146 (I): H 7.642 7.642 8.660 -1.018 RESID 147 (T): N 115.527 115.527 120.086 -4.559 RESID 147 (T): HA 4.527 4.527 4.668 -0.141 RESID 147 (T): C 174.412 174.412 174.675 -0.263 RESID 147 (T): CA 60.360 60.360 60.065 0.295 RESID 147 (T): H 9.269 9.269 8.069 1.200 RESID 148 (A): N 122.973 122.973 124.041 -1.068 RESID 148 (A): HA 5.150 5.150 4.008 1.142 RESID 148 (A): C 178.112 178.112 179.413 -1.301 RESID 148 (A): CA 55.486 55.486 55.481 0.005 RESID 148 (A): CB 18.679 18.679 18.326 0.353 RESID 148 (A): H 9.437 9.437 8.884 0.553 RESID 149 (V): N 118.259 118.259 114.145 4.114 RESID 149 (V): HA 4.539 4.539 3.853 0.686 RESID 149 (V): C 176.894 176.894 177.653 -0.759 RESID 149 (V): CA 65.622 65.622 65.220 0.402 RESID 149 (V): CB 31.234 31.234 31.575 -0.341 RESID 149 (V): H 8.323 8.323 8.045 0.278 RESID 150 (D): N 120.174 120.174 121.709 -1.535 RESID 150 (D): HA 4.679 4.679 4.699 -0.020 RESID 150 (D): C 177.676 177.676 178.996 -1.320 RESID 150 (D): CA 57.495 57.495 58.001 -0.506 RESID 150 (D): H 7.439 7.439 7.930 -0.491 RESID 151 (L): N 114.948 114.948 117.604 -2.656 RESID 151 (L): HA 4.034 4.034 4.160 -0.126 RESID 151 (L): C 176.209 176.209 177.457 -1.248 RESID 151 (L): CA 56.065 56.065 56.980 -0.915 RESID 151 (L): CB 38.974 38.974 41.522 -2.548 RESID 151 (L): H 7.155 7.155 8.003 -0.848 RESID 152 (S): N 108.625 108.625 114.552 -5.927 RESID 152 (S): HA 4.075 4.075 4.467 -0.392 RESID 152 (S): C 177.938 177.938 176.398 1.540 RESID 152 (S): CA 59.097 59.097 60.539 -1.442 RESID 152 (S): CB 63.736 63.736 64.146 -0.410 RESID 152 (S): H 7.483 7.483 7.507 -0.024 RESID 153 (L): N 119.508 119.508 123.801 -4.293 RESID 153 (L): HA 3.650 3.650 4.488 -0.838 RESID 153 (L): C 179.297 179.297 178.666 0.631 RESID 153 (L): CA 57.196 57.196 57.671 -0.475 RESID 153 (L): CB 42.440 42.440 42.303 0.137 RESID 153 (L): H 8.230 8.230 7.727 0.503 RESID 154 (A): N 120.719 120.719 121.633 -0.914 RESID 154 (A): HA 4.195 4.195 4.278 -0.083 RESID 154 (A): CA 57.740 57.740 57.079 0.661 RESID 154 (A): H 8.794 8.794 8.370 0.424 RESID 155 (P): HA 4.404 4.404 4.522 -0.118 RESID 155 (P): C 178.910 178.910 178.005 0.905 RESID 155 (P): CA 66.174 66.174 64.734 1.441 RESID 155 (P): CB 33.708 33.708 31.487 2.221 RESID 156 (K): N 113.941 113.941 118.542 -4.601 RESID 156 (K): HA 3.796 3.796 4.820 -1.024 RESID 156 (K): C 178.308 178.308 178.581 -0.273 RESID 156 (K): CA 60.006 60.006 56.479 3.527 RESID 156 (K): CB 33.227 33.227 32.758 0.469 RESID 156 (K): H 6.614 6.614 7.808 -1.194 RESID 157 (L): N 118.447 118.447 121.402 -2.955 RESID 157 (L): HA 4.158 4.158 3.811 0.347 RESID 157 (L): C 177.812 177.812 178.304 -0.492 RESID 157 (L): CA 57.313 57.313 57.507 -0.194 RESID 157 (L): CB 41.238 41.238 41.604 -0.366 RESID 157 (L): H 8.666 8.666 8.129 0.537 RESID 158 (Y): N 120.992 120.992 120.095 0.897 RESID 158 (Y): HA 4.526 4.526 4.033 0.493 RESID 158 (Y): C 176.573 176.573 177.122 -0.549 RESID 158 (Y): CA 60.699 60.699 61.080 -0.381 RESID 158 (Y): CB 38.360 38.360 37.855 0.505 RESID 158 (Y): H 8.222 8.222 8.180 0.042 RESID 159 (H): N 117.511 117.511 115.414 2.097 RESID 159 (H): HA 4.961 4.961 3.813 1.148 RESID 159 (H): C 176.233 176.233 177.181 -0.948 RESID 159 (H): CA 62.362 62.362 58.669 3.693 RESID 159 (H): CB 33.064 33.064 29.223 3.841 RESID 159 (H): H 7.894 7.894 7.511 0.383 RESID 160 (L): N 118.595 118.595 121.783 -3.188 RESID 160 (L): HA 3.924 3.924 4.121 -0.197 RESID 160 (L): C 181.631 181.631 177.563 4.068 RESID 160 (L): CA 58.364 58.364 58.138 0.226 RESID 160 (L): CB 42.742 42.742 41.849 0.893 RESID 160 (L): H 7.473 7.473 7.399 0.074 RESID 161 (E): N 118.293 118.293 117.759 0.534 RESID 161 (E): HA 3.939 3.939 4.070 -0.131 RESID 161 (E): C 180.563 180.563 178.580 1.983 RESID 161 (E): CA 59.923 59.923 59.035 0.888 RESID 161 (E): CB 29.495 29.495 29.068 0.427 RESID 161 (E): H 8.316 8.316 7.751 0.565 RESID 162 (V): N 119.129 119.129 120.494 -1.365 RESID 162 (V): HA 3.513 3.513 3.779 -0.266 RESID 162 (V): C 179.398 179.398 177.925 1.473 RESID 162 (V): CA 65.808 65.808 65.862 -0.054 RESID 162 (V): CB 32.958 32.958 31.791 1.167 RESID 162 (V): H 8.397 8.397 7.346 1.051 RESID 163 (A): N 120.742 120.742 122.258 -1.516 RESID 163 (A): HA 4.206 4.206 4.121 0.085 RESID 163 (A): C 180.515 180.515 179.364 1.151 RESID 163 (A): CA 55.827 55.827 55.282 0.545 RESID 163 (A): CB 17.682 17.682 18.622 -0.941 RESID 163 (A): H 9.277 9.277 7.801 1.476 RESID 164 (L): N 115.458 115.458 119.003 -3.545 RESID 164 (L): HA 4.109 4.109 4.249 -0.140 RESID 164 (L): C 181.204 181.204 179.021 2.183 RESID 164 (L): CA 58.640 58.640 57.966 0.674 RESID 164 (L): CB 39.383 39.383 41.775 -2.392 RESID 164 (L): H 8.525 8.525 8.034 0.491 RESID 165 (G): N 107.554 107.554 105.540 2.014 RESID 165 (G): C 174.685 174.685 175.650 -0.965 RESID 165 (G): CA 47.944 47.944 47.181 0.763 RESID 165 (G): H 7.708 7.708 7.832 -0.124 RESID 166 (H): N 117.417 117.417 119.413 -1.996 RESID 166 (H): C 176.322 176.322 176.404 -0.082 RESID 166 (H): CA 59.279 59.279 58.430 0.849 RESID 166 (H): CB 30.116 30.116 30.565 -0.449 RESID 166 (H): H 7.736 7.736 7.676 0.060 RESID 167 (F): N 112.250 112.250 119.753 -7.503 RESID 167 (F): HA 4.102 4.102 4.537 -0.435 RESID 167 (F): C 176.903 176.903 175.892 1.011 RESID 167 (F): CA 61.180 61.180 59.740 1.440 RESID 167 (F): CB 38.985 38.985 40.897 -1.912 RESID 167 (F): H 8.760 8.760 8.140 0.620 RESID 168 (K): N 113.086 113.086 120.647 -7.561 RESID 168 (K): HA 4.519 4.519 4.377 0.142 RESID 168 (K): C 174.898 174.898 174.865 0.033 RESID 168 (K): CA 54.591 54.591 55.703 -1.112 RESID 168 (K): CB 33.979 33.979 32.509 1.470 RESID 168 (K): H 7.000 7.000 7.964 -0.964 RESID 169 (N): N 117.959 117.959 120.758 -2.799 RESID 169 (N): HA 4.655 4.655 4.690 -0.035 RESID 169 (N): C 173.795 173.795 174.891 -1.096 RESID 169 (N): CA 54.057 54.057 54.633 -0.576 RESID 169 (N): CB 37.434 37.434 38.728 -1.294 RESID 169 (N): H 7.102 7.102 8.219 -1.117 RESID 170 (W): N 121.790 121.790 128.494 -6.704 RESID 170 (W): HA 5.407 5.407 4.964 0.443 RESID 170 (W): CA 56.113 56.113 54.082 2.031 RESID 170 (W): H 7.586 7.586 8.245 -0.659 RESID 171 (P): HA 4.836 4.836 4.432 0.404 RESID 172 (I): N 119.720 119.720 120.873 -1.153 RESID 172 (I): HA 4.198 4.198 3.849 0.349 RESID 172 (I): H 7.789 7.789 8.041 -0.252 RESID 173 (P): HA 4.047 4.047 4.452 -0.405 RESID 173 (P): C 176.498 176.498 177.486 -0.988 RESID 173 (P): CA 63.599 63.599 62.231 1.367 RESID 173 (P): CB 32.556 32.556 32.521 0.035 RESID 174 (D): N 119.281 119.281 120.479 -1.198 RESID 174 (D): HA 3.941 3.941 4.370 -0.429 RESID 174 (D): C 175.920 175.920 176.776 -0.856 RESID 174 (D): CA 55.465 55.465 56.007 -0.541 RESID 174 (D): CB 40.391 40.391 40.254 0.137 RESID 174 (D): H 7.762 7.762 8.756 -0.994 RESID 175 (N): N 112.280 112.280 117.641 -5.361 RESID 175 (N): HA 4.434 4.434 4.558 -0.124 RESID 175 (N): C 176.651 176.651 175.866 0.785 RESID 175 (N): CA 53.285 53.285 54.805 -1.520 RESID 175 (N): CB 36.894 36.894 38.685 -1.791 RESID 175 (N): H 7.679 7.679 8.222 -0.543 RESID 176 (L): N 125.607 125.607 121.249 4.358 RESID 176 (L): HA 4.540 4.540 4.794 -0.254 RESID 176 (L): C 176.867 176.867 176.371 0.496 RESID 176 (L): CA 52.495 52.495 53.414 -0.919 RESID 176 (L): CB 38.112 38.112 40.223 -2.111 RESID 176 (L): H 7.607 7.607 7.742 -0.135 RESID 177 (T): N 110.739 110.739 120.164 -9.425 RESID 177 (T): HA 3.445 3.445 3.863 -0.418 RESID 177 (T): C 176.685 176.685 176.117 0.568 RESID 177 (T): CA 65.191 65.191 67.292 -2.101 RESID 177 (T): CB 68.505 68.505 68.793 -0.288 RESID 177 (T): H 7.488 7.488 8.364 -0.876 RESID 178 (H): N 122.244 122.244 121.125 1.119 RESID 178 (H): HA 4.171 4.171 4.169 0.002 RESID 178 (H): C 178.859 178.859 177.064 1.795 RESID 178 (H): CA 59.568 59.568 59.715 -0.146 RESID 178 (H): CB 28.247 28.247 29.250 -1.003 RESID 178 (H): H 9.053 9.053 8.265 0.788 RESID 179 (V): N 123.441 123.441 118.852 4.589 RESID 179 (V): HA 3.423 3.423 3.229 0.194 RESID 179 (V): C 176.945 176.945 177.825 -0.880 RESID 179 (V): CA 66.972 66.972 65.537 1.435 RESID 179 (V): CB 31.530 31.530 31.438 0.092 RESID 179 (V): H 8.326 8.326 7.260 1.066 RESID 180 (L): N 118.738 118.738 121.392 -2.654 RESID 180 (L): HA 3.832 3.832 3.862 -0.030 RESID 180 (L): C 179.703 179.703 178.340 1.363 RESID 180 (L): CA 58.392 58.392 58.495 -0.103 RESID 180 (L): CB 40.831 40.831 41.718 -0.887 RESID 180 (L): H 8.101 8.101 8.020 0.081 RESID 181 (N): N 118.392 118.392 117.396 0.996 RESID 181 (N): HA 4.211 4.211 4.403 -0.192 RESID 181 (N): C 176.060 176.060 177.901 -1.841 RESID 181 (N): CA 56.132 56.132 56.141 -0.009 RESID 181 (N): CB 38.629 38.629 38.296 0.333 RESID 181 (N): H 7.792 7.792 8.011 -0.219 RESID 182 (Y): N 123.053 123.053 122.255 0.798 RESID 182 (Y): HA 4.108 4.108 4.340 -0.232 RESID 182 (Y): C 176.505 176.505 177.738 -1.233 RESID 182 (Y): CA 60.637 60.637 61.665 -1.028 RESID 182 (Y): CB 40.559 40.559 38.413 2.146 RESID 182 (Y): H 7.791 7.791 8.473 -0.682 RESID 183 (I): N 115.660 115.660 118.421 -2.761 RESID 183 (I): HA 4.360 4.360 3.403 0.957 RESID 183 (I): C 178.560 178.560 177.862 0.698 RESID 183 (I): CA 65.564 65.564 65.204 0.360 RESID 183 (I): CB 37.001 37.001 37.801 -0.800 RESID 183 (I): H 8.047 8.047 8.041 0.006 RESID 184 (K): N 118.817 118.817 120.479 -1.662 RESID 184 (K): HA 3.193 3.193 4.026 -0.833 RESID 184 (K): C 179.627 179.627 178.978 0.649 RESID 184 (K): CA 59.318 59.318 59.630 -0.312 RESID 184 (K): CB 31.946 31.946 32.416 -0.470 RESID 184 (K): H 7.138 7.138 7.562 -0.424 RESID 185 (L): N 119.945 119.945 118.863 1.082 RESID 185 (L): HA 4.546 4.546 4.150 0.396 RESID 185 (L): C 179.984 179.984 179.303 0.681 RESID 185 (L): CA 57.394 57.394 57.550 -0.156 RESID 185 (L): CB 42.484 42.484 42.455 0.029 RESID 185 (L): H 7.714 7.714 7.935 -0.221 RESID 186 (L): N 119.830 119.830 119.239 0.591 RESID 186 (L): HA 3.676 3.676 3.534 0.142 RESID 186 (L): C 173.819 173.819 179.111 -5.292 RESID 186 (L): CA 57.337 57.337 56.816 0.521 RESID 186 (L): CB 42.114 42.114 41.100 1.014 RESID 186 (L): H 8.136 8.136 7.860 0.276 RESID 187 (F): N 114.822 114.822 119.155 -4.333 RESID 187 (F): HA 3.792 3.792 4.204 -0.412 RESID 187 (F): C 176.955 176.955 175.429 1.526 RESID 187 (F): CA 55.108 55.108 60.216 -5.108 RESID 187 (F): CB 35.306 35.306 39.889 -4.583 RESID 187 (F): H 8.383 8.383 7.483 0.900 RESID 188 (S): N 110.000 110.000 112.968 -2.968 RESID 188 (S): HA 4.315 4.315 4.487 -0.172 RESID 188 (S): C 174.521 174.521 173.290 1.231 RESID 188 (S): CA 58.577 58.577 57.437 1.140 RESID 188 (S): CB 64.097 64.097 62.868 1.229 RESID 188 (S): H 7.224 7.224 7.606 -0.382 RESID 189 (R): N 122.611 122.611 124.728 -2.117 RESID 189 (R): HA 4.161 4.161 4.648 -0.487 RESID 189 (R): C 174.047 174.047 176.213 -2.166 RESID 189 (R): CA 57.181 57.181 55.091 2.090 RESID 189 (R): CB 31.192 31.192 32.854 -1.662 RESID 189 (R): H 7.250 7.250 7.996 -0.746 RESID 190 (E): N 125.134 125.134 125.541 -0.407 RESID 190 (E): HA 3.858 3.858 4.043 -0.185 RESID 190 (E): C 178.013 178.013 178.184 -0.171 RESID 190 (E): CA 59.803 59.803 60.282 -0.479 RESID 190 (E): CB 29.301 29.301 29.356 -0.055 RESID 190 (E): H 9.003 9.003 9.081 -0.078 RESID 191 (S): N 112.425 112.425 114.543 -2.118 RESID 191 (S): HA 3.728 3.728 4.110 -0.382 RESID 191 (S): C 175.915 175.915 176.042 -0.127 RESID 191 (S): CA 60.694 60.694 61.240 -0.546 RESID 191 (S): H 8.447 8.447 8.504 -0.057 RESID 192 (F): N 126.030 126.030 121.610 4.420 RESID 192 (F): HA 3.455 3.455 4.564 -1.109 RESID 192 (F): C 176.537 176.537 177.653 -1.116 RESID 192 (F): CA 62.399 62.399 60.500 1.899 RESID 192 (F): CB 40.570 40.570 39.234 1.336 RESID 192 (F): H 6.843 6.843 7.757 -0.914 RESID 193 (K): N 118.657 118.657 120.228 -1.571 RESID 193 (K): HA 3.584 3.584 3.875 -0.291 RESID 193 (K): C 179.194 179.194 178.393 0.801 RESID 193 (K): CA 60.325 60.325 59.214 1.111 RESID 193 (K): CB 32.268 32.268 32.212 0.056 RESID 193 (K): H 8.176 8.176 7.928 0.248 RESID 194 (K): N 113.957 113.957 116.940 -2.983 RESID 194 (K): HA 3.999 3.999 4.112 -0.113 RESID 194 (K): C 177.508 177.508 177.862 -0.354 RESID 194 (K): CA 58.029 58.029 58.614 -0.584 RESID 194 (K): CB 33.705 33.705 32.807 0.898 RESID 194 (K): H 7.980 7.980 7.681 0.299 RESID 195 (T): N 105.020 105.020 109.059 -4.039 RESID 195 (T): HA 4.135 4.135 4.194 -0.059 RESID 195 (T): C 172.172 172.172 175.251 -3.079 RESID 195 (T): CA 60.781 60.781 62.736 -1.955 RESID 195 (T): CB 70.416 70.416 69.337 1.079 RESID 195 (T): H 6.915 6.915 7.430 -0.515 RESID 196 (R): N 120.967 120.967 123.332 -2.365 RESID 196 (R): HA 3.633 3.633 3.434 0.199 RESID 196 (R): C 174.829 174.829 175.365 -0.536 RESID 196 (R): CA 54.929 54.929 56.153 -1.224 RESID 196 (R): CB 29.579 29.579 30.570 -0.990 RESID 196 (R): H 6.840 6.840 7.232 -0.392 RESID 197 (A): N 125.988 125.988 128.006 -2.018 RESID 197 (A): HA 3.620 3.620 4.330 -0.710 RESID 197 (A): C 176.655 176.655 176.740 -0.085 RESID 197 (A): CA 49.903 49.903 51.805 -1.902 RESID 197 (A): CB 19.320 19.320 19.957 -0.637 RESID 197 (A): H 8.141 8.141 7.871 0.270 RESID 198 (A): N 125.248 125.248 121.692 3.556 RESID 198 (A): HA 4.036 4.036 4.389 -0.353 RESID 198 (A): C 178.829 178.829 178.439 0.390 RESID 198 (A): CA 52.408 52.408 51.539 0.869 RESID 198 (A): CB 18.181 18.181 19.163 -0.982 RESID 198 (A): H 9.117 9.117 8.769 0.348 RESID 199 (E): N 125.038 125.038 126.477 -1.439 RESID 199 (E): HA 4.177 4.177 4.008 0.169 RESID 199 (E): C 178.385 178.385 177.925 0.460 RESID 199 (E): CA 62.031 62.031 59.108 2.923 RESID 199 (E): CB 28.399 28.399 29.349 -0.950 RESID 199 (E): H 9.882 9.882 9.086 0.796 RESID 200 (E): N 114.747 114.747 119.394 -4.647 RESID 200 (E): HA 3.769 3.769 3.989 -0.220 RESID 200 (E): C 178.560 178.560 178.841 -0.281 RESID 200 (E): CA 58.987 58.987 58.962 0.025 RESID 200 (E): CB 28.130 28.130 29.241 -1.111 RESID 200 (E): H 9.287 9.287 8.839 0.448 RESID 201 (H): N 121.036 121.036 115.889 5.147 RESID 201 (H): HA 4.659 4.659 4.583 0.076 RESID 201 (H): C 178.727 178.727 177.232 1.495 RESID 201 (H): CA 57.886 57.886 57.381 0.505 RESID 201 (H): CB 30.554 30.554 29.930 0.624 RESID 201 (H): H 7.402 7.402 7.708 -0.306 RESID 202 (V): N 124.600 124.600 120.780 3.820 RESID 202 (V): HA 3.822 3.822 3.919 -0.097 RESID 202 (V): CA 66.065 66.065 65.556 0.509 RESID 202 (V): CB 31.630 31.630 32.621 -0.991 RESID 202 (V): H 7.602 7.602 7.375 0.227 RESID 203 (I): N 118.818 118.818 119.930 -1.112 RESID 203 (I): HA 4.718 4.718 3.801 0.917 RESID 203 (I): C 178.344 178.344 178.170 0.174 RESID 203 (I): CA 66.169 66.169 65.541 0.628 RESID 203 (I): CB 32.556 32.556 37.890 -5.334 RESID 203 (I): H 8.037 8.037 8.017 0.020 RESID 204 (A): N 119.499 119.499 121.688 -2.189 RESID 204 (A): HA 3.949 3.949 4.326 -0.377 RESID 204 (A): C 180.157 180.157 178.769 1.388 RESID 204 (A): CA 54.811 54.811 54.059 0.751 RESID 204 (A): CB 18.505 18.505 18.106 0.399 RESID 204 (A): H 7.783 7.783 7.710 0.073 RESID 205 (G): N 103.052 103.052 105.837 -2.785 RESID 205 (G): C 176.036 176.036 174.609 1.427 RESID 205 (G): CA 46.224 46.224 44.609 1.615 RESID 205 (G): H 7.631 7.631 8.352 -0.721 RESID 206 (W): N 118.700 118.700 119.874 -1.174 RESID 206 (W): HA 4.512 4.512 4.757 -0.245 RESID 206 (W): CA 58.953 58.953 57.669 1.284 RESID 206 (W): H 7.606 7.606 7.377 0.229 RESID 208 (P): C 175.934 175.934 178.022 -2.088 RESID 208 (P): CA 64.682 64.682 64.631 0.051 RESID 208 (P): CB 32.811 32.811 31.325 1.486 RESID 209 (K): N 115.918 115.918 117.049 -1.131 RESID 209 (K): HA 4.519 4.519 4.331 0.188 RESID 209 (K): H 7.627 7.627 7.571 0.056 RESID 210 (V): HA 3.551 3.551 4.135 -0.584 RESID 210 (V): C 179.017 179.017 176.878 2.139 RESID 211 (N): N 115.675 115.675 117.322 -1.647 RESID 211 (N): C 174.428 174.428 174.846 -0.418 RESID 211 (N): CA 52.521 52.521 55.177 -2.656 RESID 211 (N): CB 38.698 38.698 39.403 -0.705 RESID 211 (N): H 8.301 8.301 8.336 -0.035 N HA C CA CB H RESID 3 (L): 7.361 -0.731 0.946 1.365 -2.933 0.371 RESID 4 (E): 5.166 0.304 -0.730 0.058 -0.245 -0.669 RESID 5 (I): -2.533 0.853 -1.298 -2.047 1.781 0.266 RESID 6 (C): -2.896 0.589 -0.141 -0.442 1.453 0.715 RESID 7 (V): -7.305 0.458 -0.924 -0.505 -0.411 -0.176 RESID 8 (K): -0.459 -0.084 0.050 0.360 0.987 -1.359 RESID 9 (A): 2.315 -0.052 -0.798 -0.253 0.002 0.232 RESID 10 (A): 2.381 -0.383 -1.946 1.061 -2.685 0.385 RESID 11 (V): 3.073 0.371 -0.521 0.880 -0.917 0.247 RESID 12 (G): 1.925 ----- 0.307 -0.136 ----- 0.123 RESID 13 (A): -0.220 0.035 ----- -0.201 ----- 0.139 RESID 14 (P): ----- -0.220 -0.347 1.332 1.399 ----- RESID 15 (N): -8.014 -0.061 -1.046 -0.941 -2.425 -0.290 RESID 16 (I): 1.066 -0.338 -1.838 -1.078 -1.282 0.312 RESID 17 (L): 7.426 -0.707 -1.234 2.011 -0.032 0.004 RESID 18 (G): 5.526 ----- -1.377 1.551 ----- -0.313 RESID 19 (D): -9.576 -0.201 -0.064 -1.131 3.590 -0.248 RESID 20 (C): 0.199 -0.440 ----- 2.783 ----- 0.013 RESID 21 (P): ----- -0.320 1.152 -0.489 -0.014 ----- RESID 22 (F): 16.567 -0.264 1.286 1.810 0.534 1.763 RESID 23 (C): 8.729 1.266 0.842 2.942 2.208 2.441 RESID 24 (Q): -0.361 0.550 1.437 1.188 ----- 0.472 RESID 25 (R): -1.650 0.178 -2.377 ----- ----- -0.054 RESID 26 (V): -1.529 -0.150 -0.227 ----- ----- -0.141 RESID 27 (L): -0.593 0.021 -0.307 ----- ----- 0.569 RESID 28 (L): -2.747 -0.211 0.282 ----- ----- 1.396 RESID 29 (S): 0.504 -0.442 -2.080 ----- ----- -0.185 RESID 30 (L): -2.229 -0.931 0.126 ----- ----- 0.390 RESID 31 (E): -3.169 0.783 2.993 -0.157 0.041 0.357 RESID 32 (E): 0.697 -0.153 -0.368 0.428 -0.972 0.998 RESID 33 (K): -0.964 -0.147 -1.840 -0.656 0.863 -0.068 RESID 34 (K): 0.436 -0.228 -0.639 -0.206 -0.738 -0.082 RESID 35 (I): 7.967 -0.387 ----- 0.764 ----- 0.550 RESID 36 (P): ----- -0.846 0.856 -0.332 1.028 ----- RESID 37 (Y): -4.493 0.066 -1.346 0.421 0.296 0.188 RESID 38 (K): -0.736 -0.140 -0.755 -0.552 1.261 0.209 RESID 39 (S): -0.589 0.646 -0.339 -1.345 ----- -0.230 RESID 40 (H): -4.770 0.001 3.635 -0.385 -1.227 0.431 RESID 41 (L): 0.362 -0.405 -0.452 0.560 -0.576 0.186 RESID 42 (I): 0.016 -0.266 -0.338 -3.397 0.359 0.191 RESID 43 (N): 0.928 0.018 0.547 -1.345 -0.587 -0.108 RESID 44 (L): 5.904 -0.210 1.525 0.895 0.287 0.187 RESID 45 (G): 2.235 ----- -0.490 0.596 ----- -0.164 RESID 46 (D): -0.781 -0.084 -1.664 -1.131 -1.171 -0.355 RESID 47 (K): -2.717 -0.882 ----- 1.656 ----- 0.238 RESID 48 (P): ----- 0.097 0.208 -0.828 -0.125 ----- RESID 49 (Q): 3.951 -0.314 0.424 -0.487 -0.664 0.212 RESID 50 (W): -1.761 -0.255 ----- 0.161 -1.393 -0.234 RESID 51 (F): 4.933 -1.000 -2.422 0.415 0.290 -1.672 RESID 52 (L): -1.674 -0.615 0.645 -1.543 -1.171 -1.028 RESID 53 (E): -2.881 -0.267 -0.759 -0.470 -0.672 -0.698 RESID 54 (I): -0.971 0.522 2.111 -4.884 3.265 -0.740 RESID 55 (S): -2.544 -0.526 ----- -2.250 ----- -0.184 RESID 56 (P): ----- -0.305 1.532 0.492 -0.076 ----- RESID 57 (E): 0.057 -0.398 -0.126 0.379 -0.890 0.282 RESID 58 (G): -0.352 ----- -0.822 0.250 ----- 0.198 RESID 59 (K): -4.660 -0.083 1.297 0.087 0.882 -1.053 RESID 60 (V): -14.120 -0.260 ----- -0.658 ----- -0.041 RESID 61 (P): ----- 0.230 0.155 -0.957 ----- ----- RESID 62 (V): -7.593 -0.764 -0.344 -0.304 -0.664 -0.964 RESID 63 (V): -1.176 1.151 -1.864 -2.562 3.840 0.630 RESID 64 (K): 1.861 -1.082 -0.618 0.162 -2.916 -0.331 RESID 65 (I): 4.075 -0.090 -0.848 -2.289 -2.535 0.482 RESID 66 (D): -0.182 ----- -1.061 0.311 -0.108 -0.120 RESID 67 (D): -0.633 -0.243 -0.615 -0.351 -0.232 -0.145 RESID 68 (K): 1.867 -0.195 -0.949 -0.534 0.363 -0.204 RESID 69 (W): -1.071 -0.867 1.984 1.427 -2.815 0.169 RESID 70 (V): 2.391 -0.092 -0.968 1.561 -0.567 1.063 RESID 71 (A): 3.950 0.242 0.086 -1.001 1.519 -0.093 RESID 72 (D): -7.680 -0.628 -0.146 2.989 -1.786 0.314 RESID 73 (S): 2.435 0.800 -0.580 2.807 -32.375 0.833 RESID 74 (D): -0.772 -0.332 1.263 1.564 -0.413 0.341 RESID 75 (V): 2.972 -0.381 2.012 0.662 -3.516 -0.070 RESID 76 (I): 1.500 -0.720 1.084 1.256 1.358 0.846 RESID 77 (V): -5.794 -0.145 0.870 2.082 -1.500 0.574 RESID 78 (G): 1.403 ----- 1.152 0.550 ----- -0.164 RESID 79 (I): 1.087 -0.086 1.493 1.287 ----- 0.090 RESID 80 (L): -3.615 -0.127 0.552 -0.989 -0.194 0.808 RESID 81 (E): 1.191 -0.335 -2.341 -0.900 0.594 -0.874 RESID 82 (E): -2.610 -0.216 1.038 -0.096 0.298 -0.163 RESID 83 (K): -0.703 -0.393 0.473 2.062 0.779 0.566 RESID 84 (N): -4.797 0.166 ----- -0.077 ----- 0.129 RESID 85 (P): ----- 0.062 ----- ----- ----- ----- RESID 88 (P): ----- -0.101 1.364 0.372 -0.681 ----- RESID 89 (L): 0.344 -0.071 0.173 -0.988 1.808 1.004 RESID 90 (A): -0.276 -0.302 0.801 1.330 0.762 -0.930 RESID 91 (T): 2.943 -0.218 ----- 2.192 ----- 0.890 RESID 92 (P): ----- 0.284 ----- ----- ----- ----- RESID 93 (P): ----- -0.437 0.223 2.679 -0.574 ----- RESID 94 (E): -1.252 -0.022 -1.504 -0.738 -1.037 1.120 RESID 95 (F): 0.442 0.859 -1.882 -5.502 2.205 0.092 RESID 96 (A): -1.149 -0.291 -0.571 0.428 0.302 -0.639 RESID 97 (S): -5.298 0.213 -1.703 -3.593 1.111 0.787 RESID 98 (V): 2.910 -0.304 -1.761 -1.383 -1.195 -0.328 RESID 99 (G): 5.565 ----- 1.379 -2.216 ----- 0.236 RESID 100 (S): -0.139 -0.419 0.343 0.729 0.533 -0.174 RESID 101 (K): -0.132 0.044 0.690 -2.157 -1.694 1.436 RESID 102 (I): 1.738 0.263 -1.168 1.808 ----- 0.454 RESID 103 (F): -0.792 ----- ----- 0.219 ----- 1.315 RESID 104 (P): ----- -0.198 1.307 0.411 -1.027 ----- RESID 105 (S): -3.299 0.500 1.040 0.623 ----- -0.327 RESID 106 (F): 10.318 0.079 -1.927 -0.536 -1.652 0.984 RESID 107 (V): 2.036 -1.383 -0.050 1.547 0.071 1.108 RESID 108 (K): -5.604 -0.116 0.230 -0.092 0.505 -0.286 RESID 109 (F): 3.770 0.298 -0.590 -0.671 0.725 -0.264 RESID 110 (L): 3.124 -1.408 -0.829 0.577 -1.053 1.336 RESID 111 (K): -5.448 -0.446 -0.343 0.348 0.595 -0.372 RESID 112 (S): 0.049 -0.605 3.148 1.470 -1.325 -0.571 RESID 113 (K): 1.024 -0.021 -0.624 -1.097 0.518 0.139 RESID 114 (D): -1.533 0.348 ----- -2.594 ----- 0.289 RESID 115 (P): ----- 0.120 1.357 0.440 2.390 ----- RESID 116 (N): -5.784 0.334 1.120 0.388 1.180 0.278 RESID 117 (D): -3.911 -0.430 ----- -1.223 ----- -0.043 RESID 118 (G): 0.964 ----- 0.661 -1.721 ----- -0.178 RESID 119 (T): 3.980 -0.112 3.616 1.866 0.617 0.964 RESID 120 (E): 5.178 -1.600 -0.688 0.901 ----- 1.327 RESID 121 (Q): -0.617 -0.041 -0.022 2.238 -1.546 0.094 RESID 122 (A): -1.956 -0.050 1.582 0.000 -0.324 0.099 RESID 123 (L): -1.848 -0.151 0.426 -0.146 -1.443 -0.259 RESID 124 (L): -0.131 -0.201 0.486 0.117 0.038 0.914 RESID 125 (E): 0.774 -0.168 -3.340 0.236 3.837 0.204 RESID 126 (E): -0.929 0.334 1.400 0.709 -0.235 -0.354 RESID 127 (L): 1.360 -0.195 0.045 0.464 0.266 -0.013 RESID 128 (K): 1.162 -0.184 1.036 0.030 -0.238 0.769 RESID 129 (A): 1.184 -0.100 1.423 -0.140 -0.726 0.309 RESID 130 (L): 1.466 -0.176 -0.886 -0.464 -1.186 -0.157 RESID 131 (D): 1.429 -0.347 -0.809 1.165 3.257 -0.139 RESID 132 (G): -3.992 ----- 0.282 -0.010 ----- 0.343 RESID 133 (H): 2.017 -0.375 1.193 0.999 0.978 -0.150 RESID 134 (L): 0.110 0.099 0.117 -0.886 1.376 0.251 RESID 135 (K): 3.421 -1.355 -1.623 0.606 -0.046 0.145 RESID 136 (V): 0.242 -0.142 -0.090 -0.977 1.829 -1.055 RESID 137 (H): -0.755 -0.287 -3.068 -1.708 -2.796 0.012 RESID 138 (G): -4.546 ----- ----- -0.031 ----- -1.123 RESID 139 (P): ----- 0.311 -0.972 2.138 2.313 ----- RESID 140 (F): 1.274 0.766 -1.775 -1.583 -0.525 0.388 RESID 141 (I): 1.843 1.923 0.535 2.864 -2.207 0.697 RESID 142 (A): -3.561 0.396 -0.872 -3.613 -0.078 1.600 RESID 143 (G): 5.976 ----- -0.617 0.225 ----- -0.672 RESID 144 (E): 3.047 -0.565 0.544 1.743 -1.862 0.057 RESID 145 (K): -0.179 -0.212 0.017 -1.391 -0.331 -0.126 RESID 146 (I): 2.590 -0.904 -1.943 -0.840 2.401 -1.018 RESID 147 (T): -4.559 -0.141 -0.263 0.295 ----- 1.200 RESID 148 (A): -1.068 1.142 -1.301 0.005 0.353 0.553 RESID 149 (V): 4.114 0.686 -0.759 0.402 -0.341 0.278 RESID 150 (D): -1.535 -0.020 -1.320 -0.506 ----- -0.491 RESID 151 (L): -2.656 -0.126 -1.248 -0.915 -2.548 -0.848 RESID 152 (S): -5.927 -0.392 1.540 -1.442 -0.410 -0.024 RESID 153 (L): -4.293 -0.838 0.631 -0.475 0.137 0.503 RESID 154 (A): -0.914 -0.083 ----- 0.661 ----- 0.424 RESID 155 (P): ----- -0.118 0.905 1.441 2.221 ----- RESID 156 (K): -4.601 -1.024 -0.273 3.527 0.469 -1.194 RESID 157 (L): -2.955 0.347 -0.492 -0.194 -0.366 0.537 RESID 158 (Y): 0.897 0.493 -0.549 -0.381 0.505 0.042 RESID 159 (H): 2.097 1.148 -0.948 3.693 3.841 0.383 RESID 160 (L): -3.188 -0.197 4.068 0.226 0.893 0.074 RESID 161 (E): 0.534 -0.131 1.983 0.888 0.427 0.565 RESID 162 (V): -1.365 -0.266 1.473 -0.054 1.167 1.051 RESID 163 (A): -1.516 0.085 1.151 0.545 -0.941 1.476 RESID 164 (L): -3.545 -0.140 2.183 0.674 -2.392 0.491 RESID 165 (G): 2.014 ----- -0.965 0.763 ----- -0.124 RESID 166 (H): -1.996 ----- -0.082 0.849 -0.449 0.060 RESID 167 (F): -7.503 -0.435 1.011 1.440 -1.912 0.620 RESID 168 (K): -7.561 0.142 0.033 -1.112 1.470 -0.964 RESID 169 (N): -2.799 -0.035 -1.096 -0.576 -1.294 -1.117 RESID 170 (W): -6.704 0.443 ----- 2.031 ----- -0.659 RESID 171 (P): ----- 0.404 ----- ----- ----- ----- RESID 172 (I): -1.153 0.349 ----- ----- ----- -0.252 RESID 173 (P): ----- -0.405 -0.988 1.367 0.035 ----- RESID 174 (D): -1.198 -0.429 -0.856 -0.541 0.137 -0.994 RESID 175 (N): -5.361 -0.124 0.785 -1.520 -1.791 -0.543 RESID 176 (L): 4.358 -0.254 0.496 -0.919 -2.111 -0.135 RESID 177 (T): -9.425 -0.418 0.568 -2.101 -0.288 -0.876 RESID 178 (H): 1.119 0.002 1.795 -0.146 -1.003 0.788 RESID 179 (V): 4.589 0.194 -0.880 1.435 0.092 1.066 RESID 180 (L): -2.654 -0.030 1.363 -0.103 -0.887 0.081 RESID 181 (N): 0.996 -0.192 -1.841 -0.009 0.333 -0.219 RESID 182 (Y): 0.798 -0.232 -1.233 -1.028 2.146 -0.682 RESID 183 (I): -2.761 0.957 0.698 0.360 -0.800 0.006 RESID 184 (K): -1.662 -0.833 0.649 -0.312 -0.470 -0.424 RESID 185 (L): 1.082 0.396 0.681 -0.156 0.029 -0.221 RESID 186 (L): 0.591 0.142 -5.292 0.521 1.014 0.276 RESID 187 (F): -4.333 -0.412 1.526 -5.108 -4.583 0.900 RESID 188 (S): -2.968 -0.172 1.231 1.140 1.229 -0.382 RESID 189 (R): -2.117 -0.487 -2.166 2.090 -1.662 -0.746 RESID 190 (E): -0.407 -0.185 -0.171 -0.479 -0.055 -0.078 RESID 191 (S): -2.118 -0.382 -0.127 -0.546 ----- -0.057 RESID 192 (F): 4.420 -1.109 -1.116 1.899 1.336 -0.914 RESID 193 (K): -1.571 -0.291 0.801 1.111 0.056 0.248 RESID 194 (K): -2.983 -0.113 -0.354 -0.584 0.898 0.299 RESID 195 (T): -4.039 -0.059 -3.079 -1.955 1.079 -0.515 RESID 196 (R): -2.365 0.199 -0.536 -1.224 -0.990 -0.392 RESID 197 (A): -2.018 -0.710 -0.085 -1.902 -0.637 0.270 RESID 198 (A): 3.556 -0.353 0.390 0.869 -0.982 0.348 RESID 199 (E): -1.439 0.169 0.460 2.923 -0.950 0.796 RESID 200 (E): -4.647 -0.220 -0.281 0.025 -1.111 0.448 RESID 201 (H): 5.147 0.076 1.495 0.505 0.624 -0.306 RESID 202 (V): 3.820 -0.097 ----- 0.509 -0.991 0.227 RESID 203 (I): -1.112 0.917 0.174 0.628 -5.334 0.020 RESID 204 (A): -2.189 -0.377 1.388 0.751 0.399 0.073 RESID 205 (G): -2.785 ----- 1.427 1.615 ----- -0.721 RESID 206 (W): -1.174 -0.245 ----- 1.284 ----- 0.229 RESID 208 (P): ----- ----- -2.088 0.051 1.486 ----- RESID 209 (K): -1.131 0.188 ----- ----- ----- 0.056 RESID 210 (V): ----- -0.584 2.139 ----- ----- ----- RESID 211 (N): -1.647 ----- -0.418 -2.656 -0.705 -0.035 DATA CS_STAT_INFO N RMS: 3.815 ppm Count: 188 Average Difference: 0.426 +/- 3.802 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 212 Average Difference: 0.086 +/- 0.498 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 185 Average Difference: 0.050 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 195 Average Difference: -0.052 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 2.984 ppm Count: 159 Average Difference: 0.325 +/- 2.975 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 188 Average Difference: -0.099 +/- 0.637 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.885 -1.037 RESID 2 (A): C 173.222 173.222 174.233 -1.011 RESID 2 (A): CA 51.367 51.367 51.532 -0.165 RESID 2 (A): CB 17.444 17.444 22.436 -4.992 RESID 3 (L): N 122.319 122.319 115.275 7.044 RESID 3 (L): HA 4.444 4.444 5.375 -0.931 RESID 3 (L): C 175.857 175.857 174.962 0.895 RESID 3 (L): CA 55.803 55.803 53.946 1.857 RESID 3 (L): CB 42.463 42.463 45.446 -2.983 RESID 3 (L): H 8.213 8.213 7.944 0.269 RESID 4 (E): N 122.191 122.191 116.834 5.357 RESID 4 (E): HA 5.388 5.388 4.910 0.478 RESID 4 (E): C 174.434 174.434 174.976 -0.542 RESID 4 (E): CA 54.926 54.926 55.309 -0.383 RESID 4 (E): CB 33.875 33.875 34.405 -0.530 RESID 4 (E): H 7.559 7.559 7.803 -0.244 RESID 5 (I): N 118.743 118.743 120.072 -1.329 RESID 5 (I): HA 5.698 5.698 4.816 0.882 RESID 5 (I): C 173.632 173.632 174.890 -1.258 RESID 5 (I): CA 57.956 57.956 59.699 -1.743 RESID 5 (I): CB 42.474 42.474 42.118 0.356 RESID 5 (I): H 8.926 8.926 8.661 0.265 RESID 6 (C): N 124.294 124.294 123.615 0.679 RESID 6 (C): HA 5.635 5.635 5.418 0.217 RESID 6 (C): C 174.149 174.149 174.140 0.009 RESID 6 (C): CA 57.738 57.738 57.553 0.185 RESID 6 (C): CB 29.415 29.415 30.256 -0.841 RESID 6 (C): H 9.212 9.212 8.654 0.558 RESID 7 (V): N 112.896 112.896 118.239 -5.343 RESID 7 (V): HA 5.021 5.021 4.812 0.209 RESID 7 (V): C 172.892 172.892 173.892 -1.000 RESID 7 (V): CA 58.150 58.150 58.788 -0.638 RESID 7 (V): CB 35.177 35.177 34.888 0.289 RESID 7 (V): H 8.603 8.603 9.204 -0.601 RESID 8 (K): N 122.147 122.147 122.822 -0.675 RESID 8 (K): HA 4.180 4.180 4.388 -0.208 RESID 8 (K): C 176.317 176.317 176.527 -0.210 RESID 8 (K): CA 57.123 57.123 55.787 1.336 RESID 8 (K): CB 33.884 33.884 33.504 0.380 RESID 8 (K): H 7.056 7.056 8.069 -1.013 RESID 9 (A): N 131.173 131.173 128.887 2.286 RESID 9 (A): HA 4.375 4.375 4.196 0.179 RESID 9 (A): C 176.185 176.185 177.037 -0.852 RESID 9 (A): CA 50.563 50.563 52.268 -1.705 RESID 9 (A): CB 19.909 19.909 19.546 0.363 RESID 9 (A): H 8.522 8.522 8.222 0.300 RESID 10 (A): N 123.972 123.972 123.575 0.397 RESID 10 (A): HA 3.816 3.816 4.269 -0.453 RESID 10 (A): C 175.228 175.228 177.127 -1.899 RESID 10 (A): CA 52.434 52.434 51.587 0.847 RESID 10 (A): CB 16.315 16.315 19.190 -2.875 RESID 10 (A): H 8.300 8.300 7.959 0.341 RESID 11 (V): N 126.998 126.998 123.312 3.686 RESID 11 (V): HA 4.015 4.015 3.806 0.209 RESID 11 (V): C 176.595 176.595 177.316 -0.721 RESID 11 (V): CA 65.137 65.137 64.388 0.750 RESID 11 (V): CB 30.902 30.902 31.777 -0.875 RESID 11 (V): H 8.891 8.891 8.695 0.196 RESID 12 (G): N 115.319 115.319 114.335 0.984 RESID 12 (G): C 173.856 173.856 173.894 -0.038 RESID 12 (G): CA 44.932 44.932 45.415 -0.483 RESID 12 (G): H 8.724 8.724 8.649 0.075 RESID 13 (A): N 122.777 122.777 122.262 0.515 RESID 13 (A): HA 4.606 4.606 4.541 0.065 RESID 13 (A): CA 50.275 50.275 50.474 -0.199 RESID 13 (A): H 7.484 7.484 7.545 -0.061 RESID 14 (P): HA 4.210 4.210 4.467 -0.257 RESID 14 (P): C 175.142 175.142 175.470 -0.328 RESID 14 (P): CA 64.241 64.241 62.890 1.351 RESID 14 (P): CB 32.002 32.002 30.424 1.578 RESID 15 (N): N 113.015 113.015 121.047 -8.032 RESID 15 (N): HA 4.669 4.669 4.721 -0.052 RESID 15 (N): C 173.734 173.734 174.719 -0.985 RESID 15 (N): CA 52.463 52.463 53.433 -0.970 RESID 15 (N): CB 38.029 38.029 40.421 -2.392 RESID 15 (N): H 8.118 8.118 8.348 -0.230 RESID 16 (I): N 123.096 123.096 121.396 1.700 RESID 16 (I): HA 4.120 4.120 4.275 -0.155 RESID 16 (I): C 173.791 173.791 175.019 -1.228 RESID 16 (I): CA 59.097 59.097 60.462 -1.365 RESID 16 (I): CB 39.026 39.026 39.496 -0.470 RESID 16 (I): H 8.103 8.103 7.772 0.331 RESID 17 (L): N 127.361 127.361 120.503 6.858 RESID 17 (L): HA 3.671 3.671 5.018 -1.347 RESID 17 (L): C 174.960 174.960 176.240 -1.280 RESID 17 (L): CA 57.165 57.165 54.530 2.635 RESID 17 (L): CB 42.017 42.017 43.423 -1.406 RESID 17 (L): H 8.164 8.164 8.231 -0.067 RESID 18 (G): N 111.499 111.499 105.259 6.240 RESID 18 (G): C 171.844 171.844 173.013 -1.169 RESID 18 (G): CA 44.740 44.740 43.171 1.569 RESID 18 (G): H 7.777 7.777 8.117 -0.340 RESID 19 (D): N 111.392 111.392 120.068 -8.676 RESID 19 (D): HA 4.434 4.434 4.459 -0.025 RESID 19 (D): C 175.221 175.221 174.729 0.492 RESID 19 (D): CA 53.177 53.177 54.068 -0.891 RESID 19 (D): CB 43.313 43.313 39.367 3.946 RESID 19 (D): H 8.337 8.337 8.454 -0.117 RESID 20 (C): N 125.162 125.162 124.633 0.529 RESID 20 (C): HA 4.515 4.515 4.990 -0.475 RESID 20 (C): CA 58.197 58.197 55.569 2.628 RESID 20 (C): H 7.851 7.851 7.776 0.075 RESID 21 (P): HA 4.025 4.025 4.303 -0.278 RESID 21 (P): C 178.610 178.610 177.675 0.935 RESID 21 (P): CA 64.429 64.429 65.000 -0.571 RESID 21 (P): CB 31.806 31.806 31.856 -0.050 RESID 22 (F): N 130.369 130.369 114.126 16.243 RESID 22 (F): HA 4.170 4.170 4.438 -0.268 RESID 22 (F): C 178.858 178.858 177.327 1.531 RESID 22 (F): CA 61.118 61.118 59.424 1.694 RESID 22 (F): CB 37.816 37.816 37.169 0.647 RESID 22 (F): H 9.171 9.171 7.271 1.900 RESID 23 (C): N 126.329 126.329 119.453 6.876 RESID 23 (C): HA 5.487 5.487 4.130 1.357 RESID 23 (C): C 177.495 177.495 176.635 0.860 RESID 23 (C): CA 64.160 64.160 62.455 1.705 RESID 23 (C): CB 29.302 29.302 26.452 2.850 RESID 23 (C): H 10.200 10.200 7.980 2.220 RESID 24 (Q): N 119.585 119.585 118.344 1.241 RESID 24 (Q): HA 4.694 4.694 4.115 0.579 RESID 24 (Q): C 180.149 180.149 178.804 1.345 RESID 24 (Q): CA 59.793 59.793 58.878 0.915 RESID 24 (Q): H 8.490 8.490 8.076 0.414 RESID 25 (R): N 118.568 118.568 120.139 -1.571 RESID 25 (R): HA 4.289 4.289 4.187 0.102 RESID 25 (R): C 176.331 176.331 178.965 -2.634 RESID 25 (R): H 7.476 7.476 7.715 -0.239 RESID 26 (V): N 118.806 118.806 117.117 1.689 RESID 26 (V): HA 3.658 3.658 3.830 -0.172 RESID 26 (V): C 176.818 176.818 177.549 -0.731 RESID 26 (V): H 7.165 7.165 7.478 -0.313 RESID 27 (L): N 119.846 119.846 120.628 -0.782 RESID 27 (L): HA 3.688 3.688 3.880 -0.192 RESID 27 (L): C 178.651 178.651 178.885 -0.234 RESID 27 (L): H 8.147 8.147 7.217 0.930 RESID 28 (L): N 117.145 117.145 120.040 -2.895 RESID 28 (L): HA 3.681 3.681 3.882 -0.201 RESID 28 (L): C 178.526 178.526 179.011 -0.485 RESID 28 (L): H 9.178 9.178 8.371 0.807 RESID 29 (S): N 114.735 114.735 115.544 -0.809 RESID 29 (S): HA 3.757 3.757 4.093 -0.336 RESID 29 (S): C 174.586 174.586 176.807 -2.221 RESID 29 (S): H 7.258 7.258 7.653 -0.395 RESID 30 (L): N 120.722 120.722 122.157 -1.435 RESID 30 (L): HA 3.102 3.102 4.365 -1.263 RESID 30 (L): C 179.040 179.040 178.602 0.438 RESID 30 (L): H 7.821 7.821 7.277 0.544 RESID 31 (E): N 115.934 115.934 119.682 -3.748 RESID 31 (E): HA 4.937 4.937 4.261 0.676 RESID 31 (E): C 181.549 181.549 178.481 3.068 RESID 31 (E): CA 58.679 58.679 58.442 0.237 RESID 31 (E): CB 29.437 29.437 29.652 -0.215 RESID 31 (E): H 8.321 8.321 8.142 0.179 RESID 32 (E): N 118.896 118.896 119.029 -0.133 RESID 32 (E): HA 3.933 3.933 4.119 -0.186 RESID 32 (E): C 178.135 178.135 177.655 0.480 RESID 32 (E): CA 58.963 58.963 58.325 0.638 RESID 32 (E): CB 28.669 28.669 29.636 -0.967 RESID 32 (E): H 8.709 8.709 7.915 0.794 RESID 33 (K): N 114.721 114.721 115.846 -1.125 RESID 33 (K): HA 4.072 4.072 4.285 -0.213 RESID 33 (K): C 174.459 174.459 176.535 -2.076 RESID 33 (K): CA 56.231 56.231 56.704 -0.473 RESID 33 (K): CB 33.877 33.877 33.067 0.810 RESID 33 (K): H 7.491 7.491 7.489 0.002 RESID 34 (K): N 116.758 116.758 116.345 0.413 RESID 34 (K): HA 3.776 3.776 3.981 -0.205 RESID 34 (K): C 175.711 175.711 176.313 -0.602 RESID 34 (K): CA 56.894 56.894 57.072 -0.178 RESID 34 (K): CB 28.836 28.836 29.732 -0.896 RESID 34 (K): H 7.663 7.663 7.745 -0.082 RESID 35 (I): N 122.098 122.098 120.755 1.343 RESID 35 (I): HA 4.304 4.304 4.267 0.037 RESID 35 (I): CA 58.622 58.622 58.423 0.199 RESID 35 (I): H 8.080 8.080 7.407 0.673 RESID 36 (P): HA 3.630 3.630 4.424 -0.794 RESID 36 (P): C 176.140 176.140 175.267 0.873 RESID 36 (P): CA 62.719 62.719 63.096 -0.377 RESID 36 (P): CB 32.369 32.369 32.049 0.320 RESID 37 (Y): N 116.131 116.131 117.928 -1.797 RESID 37 (Y): HA 5.330 5.330 5.499 -0.169 RESID 37 (Y): C 173.387 173.387 174.637 -1.250 RESID 37 (Y): CA 55.470 55.470 55.659 -0.189 RESID 37 (Y): CB 41.591 41.591 41.779 -0.188 RESID 37 (Y): H 7.800 7.800 7.804 -0.004 RESID 38 (K): N 121.946 121.946 122.100 -0.154 RESID 38 (K): HA 4.431 4.431 4.670 -0.239 RESID 38 (K): C 174.738 174.738 175.494 -0.756 RESID 38 (K): CA 54.361 54.361 54.519 -0.158 RESID 38 (K): CB 34.923 34.923 34.263 0.660 RESID 38 (K): H 8.503 8.503 8.759 -0.256 RESID 39 (S): N 120.077 120.077 118.325 1.752 RESID 39 (S): HA 5.385 5.385 5.085 0.300 RESID 39 (S): C 173.918 173.918 173.849 0.069 RESID 39 (S): CA 56.397 56.397 57.153 -0.756 RESID 39 (S): H 8.582 8.582 8.651 -0.069 RESID 40 (H): N 122.433 122.433 123.392 -0.959 RESID 40 (H): HA 4.869 4.869 4.875 -0.006 RESID 40 (H): C 177.411 177.411 173.745 3.666 RESID 40 (H): CA 54.135 54.135 54.983 -0.848 RESID 40 (H): CB 31.834 31.834 32.533 -0.699 RESID 40 (H): H 9.181 9.181 8.640 0.541 RESID 41 (L): N 124.941 124.941 125.604 -0.663 RESID 41 (L): HA 4.212 4.212 4.679 -0.467 RESID 41 (L): C 176.019 176.019 177.156 -1.137 RESID 41 (L): CA 54.091 54.091 54.363 -0.272 RESID 41 (L): CB 41.484 41.484 41.416 0.068 RESID 41 (L): H 8.962 8.962 8.913 0.049 RESID 42 (I): N 125.196 125.196 125.862 -0.666 RESID 42 (I): HA 3.872 3.872 3.740 0.132 RESID 42 (I): C 174.635 174.635 174.984 -0.349 RESID 42 (I): CA 57.216 57.216 61.487 -4.271 RESID 42 (I): CB 39.117 39.117 37.819 1.298 RESID 42 (I): H 9.004 9.004 8.869 0.135 RESID 43 (N): N 127.683 127.683 127.158 0.525 RESID 43 (N): HA 4.656 4.656 4.611 0.045 RESID 43 (N): C 176.253 176.253 175.193 1.060 RESID 43 (N): CA 50.962 50.962 52.148 -1.186 RESID 43 (N): CB 36.858 36.858 37.593 -0.734 RESID 43 (N): H 8.886 8.886 8.687 0.199 RESID 44 (L): N 125.852 125.852 121.715 4.137 RESID 44 (L): HA 3.699 3.699 3.988 -0.289 RESID 44 (L): C 177.784 177.784 176.838 0.946 RESID 44 (L): CA 56.673 56.673 55.329 1.344 RESID 44 (L): CB 40.064 40.064 40.156 -0.092 RESID 44 (L): H 8.334 8.334 8.131 0.203 RESID 45 (G): N 105.251 105.251 104.150 1.101 RESID 45 (G): C 173.363 173.363 173.651 -0.288 RESID 45 (G): CA 45.032 45.032 44.772 0.260 RESID 45 (G): H 8.057 8.057 8.179 -0.122 RESID 46 (D): N 122.673 122.673 122.203 0.470 RESID 46 (D): HA 4.514 4.514 4.576 -0.062 RESID 46 (D): C 173.785 173.785 174.987 -1.202 RESID 46 (D): CA 52.786 52.786 54.051 -1.265 RESID 46 (D): CB 39.985 39.985 41.077 -1.092 RESID 46 (D): H 7.352 7.352 7.468 -0.116 RESID 47 (K): N 123.186 123.186 126.663 -3.477 RESID 47 (K): HA 3.955 3.955 4.687 -0.732 RESID 47 (K): CA 55.241 55.241 52.868 2.373 RESID 47 (K): H 8.417 8.417 7.981 0.436 RESID 48 (P): HA 4.450 4.450 4.431 0.019 RESID 48 (P): C 177.591 177.591 177.852 -0.261 RESID 48 (P): CA 61.590 61.590 62.489 -0.899 RESID 48 (P): CB 32.544 32.544 32.945 -0.401 RESID 49 (Q): N 123.601 123.601 119.465 4.136 RESID 49 (Q): HA 3.692 3.692 4.106 -0.414 RESID 49 (Q): C 178.311 178.311 178.103 0.208 RESID 49 (Q): CA 59.294 59.294 59.599 -0.305 RESID 49 (Q): CB 27.497 27.497 28.071 -0.574 RESID 49 (Q): H 8.874 8.874 8.892 -0.018 RESID 50 (W): N 114.994 114.994 120.226 -5.232 RESID 50 (W): HA 4.132 4.132 4.528 -0.396 RESID 50 (W): CA 58.508 58.508 59.252 -0.744 RESID 50 (W): CB 26.997 26.997 28.679 -1.682 RESID 50 (W): H 7.970 7.970 8.547 -0.577 RESID 51 (F): N 122.480 122.480 117.488 4.992 RESID 51 (F): HA 3.400 3.400 3.827 -0.427 RESID 51 (F): C 175.345 175.345 177.845 -2.500 RESID 51 (F): CA 59.355 59.355 61.720 -2.365 RESID 51 (F): CB 38.476 38.476 38.628 -0.152 RESID 51 (F): H 5.898 5.898 7.768 -1.870 RESID 52 (L): N 120.486 120.486 120.427 0.059 RESID 52 (L): HA 3.506 3.506 4.037 -0.531 RESID 52 (L): C 178.694 178.694 178.361 0.333 RESID 52 (L): CA 55.953 55.953 57.553 -1.601 RESID 52 (L): CB 40.775 40.775 41.681 -0.906 RESID 52 (L): H 7.023 7.023 7.909 -0.886 RESID 53 (E): N 115.068 115.068 118.474 -3.406 RESID 53 (E): HA 3.744 3.744 4.012 -0.268 RESID 53 (E): C 177.190 177.190 178.459 -1.269 RESID 53 (E): CA 58.228 58.228 58.756 -0.528 RESID 53 (E): CB 29.441 29.441 29.797 -0.356 RESID 53 (E): H 7.178 7.178 7.752 -0.574 RESID 54 (I): N 115.822 115.822 118.577 -2.755 RESID 54 (I): HA 3.991 3.991 3.781 0.210 RESID 54 (I): C 176.523 176.523 176.662 -0.139 RESID 54 (I): CA 55.349 55.349 62.230 -6.881 RESID 54 (I): CB 41.426 41.426 37.842 3.584 RESID 54 (I): H 6.613 6.613 7.372 -0.759 RESID 55 (S): N 113.054 113.054 114.152 -1.098 RESID 55 (S): HA 4.421 4.421 4.843 -0.422 RESID 55 (S): CA 53.131 53.131 54.879 -1.748 RESID 55 (S): H 7.349 7.349 7.868 -0.519 RESID 56 (P): HA 4.253 4.253 4.420 -0.167 RESID 56 (P): C 178.505 178.505 177.492 1.013 RESID 56 (P): CA 64.897 64.897 64.690 0.207 RESID 56 (P): CB 32.053 32.053 32.069 -0.016 RESID 57 (E): N 114.958 114.958 116.175 -1.217 RESID 57 (E): HA 4.143 4.143 4.444 -0.301 RESID 57 (E): C 177.257 177.257 177.083 0.174 RESID 57 (E): CA 56.067 56.067 55.823 0.244 RESID 57 (E): CB 29.651 29.651 29.886 -0.235 RESID 57 (E): H 8.398 8.398 8.388 0.010 RESID 58 (G): N 109.464 109.464 107.894 1.570 RESID 58 (G): C 173.105 173.105 174.003 -0.898 RESID 58 (G): CA 46.463 46.463 46.451 0.012 RESID 58 (G): H 8.425 8.425 7.869 0.556 RESID 59 (K): N 117.040 117.040 118.826 -1.786 RESID 59 (K): HA 4.298 4.298 4.378 -0.080 RESID 59 (K): C 175.997 175.997 176.393 -0.396 RESID 59 (K): CA 56.030 56.030 55.871 0.159 RESID 59 (K): CB 34.302 34.302 33.347 0.955 RESID 59 (K): H 6.747 6.747 7.918 -1.171 RESID 60 (V): N 109.975 109.975 117.911 -7.936 RESID 60 (V): HA 4.318 4.318 4.542 -0.224 RESID 60 (V): CA 58.159 58.159 59.453 -1.294 RESID 60 (V): H 7.883 7.883 7.412 0.471 RESID 61 (P): HA 5.202 5.202 4.746 0.456 RESID 61 (P): C 175.919 175.919 176.433 -0.514 RESID 61 (P): CA 61.583 61.583 62.882 -1.299 RESID 62 (V): N 113.035 113.035 113.107 -0.072 RESID 62 (V): HA 3.963 3.963 5.022 -1.059 RESID 62 (V): C 174.919 174.919 174.260 0.659 RESID 62 (V): CA 60.500 60.500 59.385 1.115 RESID 62 (V): CB 35.179 35.179 36.039 -0.860 RESID 62 (V): H 7.569 7.569 8.197 -0.628 RESID 63 (V): N 124.000 124.000 119.493 4.507 RESID 63 (V): HA 5.307 5.307 4.567 0.740 RESID 63 (V): C 172.715 172.715 174.360 -1.645 RESID 63 (V): CA 59.545 59.545 60.700 -1.155 RESID 63 (V): CB 35.907 35.907 35.336 0.571 RESID 63 (V): H 9.122 9.122 8.582 0.540 RESID 64 (K): N 130.388 130.388 128.844 1.544 RESID 64 (K): HA 4.067 4.067 3.540 0.527 RESID 64 (K): C 174.781 174.781 175.245 -0.464 RESID 64 (K): CA 54.922 54.922 55.021 -0.099 RESID 64 (K): CB 30.886 30.886 31.295 -0.409 RESID 64 (K): H 8.208 8.208 8.189 0.019 RESID 65 (I): N 128.922 128.922 128.842 0.080 RESID 65 (I): HA 4.019 4.019 4.084 -0.065 RESID 65 (I): C 174.635 174.635 175.225 -0.590 RESID 65 (I): CA 59.785 59.785 61.131 -1.346 RESID 65 (I): CB 35.970 35.970 37.039 -1.069 RESID 65 (I): H 8.626 8.626 8.457 0.169 RESID 66 (D): N 127.369 127.369 127.578 -0.209 RESID 66 (D): C 174.467 174.467 175.421 -0.954 RESID 66 (D): CA 56.148 56.148 55.734 0.414 RESID 66 (D): CB 38.893 38.893 38.858 0.035 RESID 66 (D): H 8.866 8.866 8.452 0.414 RESID 67 (D): N 113.944 113.944 110.469 3.475 RESID 67 (D): HA 4.070 4.070 4.117 -0.047 RESID 67 (D): C 174.427 174.427 175.331 -0.904 RESID 67 (D): CA 55.156 55.156 55.827 -0.671 RESID 67 (D): CB 40.421 40.421 40.384 0.037 RESID 67 (D): H 8.434 8.434 8.661 -0.227 RESID 68 (K): N 119.956 119.956 119.195 0.761 RESID 68 (K): HA 4.572 4.572 4.736 -0.164 RESID 68 (K): C 174.040 174.040 175.647 -1.607 RESID 68 (K): CA 54.676 54.676 55.354 -0.678 RESID 68 (K): CB 35.489 35.489 33.287 2.202 RESID 68 (K): H 7.577 7.577 7.488 0.089 RESID 69 (W): N 122.853 122.853 125.428 -2.575 RESID 69 (W): HA 4.854 4.854 5.332 -0.478 RESID 69 (W): C 176.556 176.556 177.138 -0.582 RESID 69 (W): CA 56.882 56.882 56.822 0.060 RESID 69 (W): CB 28.888 28.888 30.498 -1.610 RESID 69 (W): H 8.687 8.687 8.810 -0.123 RESID 70 (V): N 127.990 127.990 123.589 4.401 RESID 70 (V): HA 4.129 4.129 4.439 -0.310 RESID 70 (V): C 173.745 173.745 175.297 -1.552 RESID 70 (V): CA 62.587 62.587 61.047 1.540 RESID 70 (V): CB 34.259 34.259 34.173 0.086 RESID 70 (V): H 9.547 9.547 8.676 0.871 RESID 71 (A): N 129.558 129.558 128.165 1.393 RESID 71 (A): HA 4.967 4.967 4.610 0.357 RESID 71 (A): C 176.223 176.223 176.304 -0.081 RESID 71 (A): CA 50.761 50.761 51.964 -1.203 RESID 71 (A): CB 21.705 21.705 20.417 1.288 RESID 71 (A): H 8.255 8.255 8.470 -0.215 RESID 72 (D): N 111.587 111.587 119.964 -8.377 RESID 72 (D): HA 4.074 4.074 4.567 -0.493 RESID 72 (D): C 177.047 177.047 177.393 -0.346 RESID 72 (D): CA 56.238 56.238 54.419 1.819 RESID 72 (D): CB 40.919 40.919 41.914 -0.995 RESID 72 (D): H 7.976 7.976 7.934 0.042 RESID 73 (S): N 121.884 121.884 121.458 0.426 RESID 73 (S): HA 4.703 4.703 4.172 0.531 RESID 73 (S): C 174.737 174.737 175.652 -0.915 RESID 73 (S): CA 63.512 63.512 60.343 3.169 RESID 73 (S): CB 29.925 29.925 62.840 -32.915 RESID 73 (S): H 9.236 9.236 8.451 0.785 RESID 74 (D): N 120.812 120.812 122.214 -1.402 RESID 74 (D): HA 4.228 4.228 4.678 -0.450 RESID 74 (D): C 178.633 178.633 177.758 0.875 RESID 74 (D): CA 57.903 57.903 56.224 1.679 RESID 74 (D): CB 40.768 40.768 41.417 -0.649 RESID 74 (D): H 8.115 8.115 8.369 -0.254 RESID 75 (V): N 122.478 122.478 121.059 1.419 RESID 75 (V): HA 3.542 3.542 3.667 -0.125 RESID 75 (V): C 179.590 179.590 177.459 2.131 RESID 75 (V): CA 65.454 65.454 66.053 -0.599 RESID 75 (V): CB 29.243 29.243 31.908 -2.665 RESID 75 (V): H 7.368 7.368 7.533 -0.165 RESID 76 (I): N 118.682 118.682 119.503 -0.821 RESID 76 (I): HA 3.090 3.090 3.735 -0.645 RESID 76 (I): C 177.629 177.629 177.176 0.453 RESID 76 (I): CA 65.986 65.986 65.084 0.902 RESID 76 (I): CB 38.893 38.893 37.866 1.027 RESID 76 (I): H 8.717 8.717 7.737 0.980 RESID 77 (V): N 112.358 112.358 116.503 -4.145 RESID 77 (V): HA 3.644 3.644 3.648 -0.004 RESID 77 (V): C 178.463 178.463 176.616 1.847 RESID 77 (V): CA 66.791 66.791 64.948 1.843 RESID 77 (V): CB 30.486 30.486 31.842 -1.356 RESID 77 (V): H 7.923 7.923 7.555 0.368 RESID 78 (G): N 108.147 108.147 105.546 2.601 RESID 78 (G): C 176.557 176.557 175.757 0.800 RESID 78 (G): CA 46.996 46.996 45.828 1.168 RESID 78 (G): H 7.373 7.373 7.369 0.004 RESID 79 (I): N 124.258 124.258 123.361 0.897 RESID 79 (I): HA 3.789 3.789 3.777 0.012 RESID 79 (I): C 178.569 178.569 176.964 1.605 RESID 79 (I): CA 64.946 64.946 64.690 0.256 RESID 79 (I): H 7.900 7.900 8.162 -0.262 RESID 80 (L): N 117.638 117.638 120.389 -2.751 RESID 80 (L): HA 3.721 3.721 3.981 -0.260 RESID 80 (L): C 178.708 178.708 177.712 0.996 RESID 80 (L): CA 57.887 57.887 58.356 -0.469 RESID 80 (L): CB 41.708 41.708 41.596 0.112 RESID 80 (L): H 8.332 8.332 7.679 0.653 RESID 81 (E): N 117.844 117.844 116.803 1.041 RESID 81 (E): HA 3.630 3.630 4.054 -0.424 RESID 81 (E): C 177.263 177.263 179.334 -2.071 RESID 81 (E): CA 58.441 58.441 58.941 -0.500 RESID 81 (E): CB 29.607 29.607 29.255 0.352 RESID 81 (E): H 7.444 7.444 7.806 -0.362 RESID 82 (E): N 117.032 117.032 119.396 -2.364 RESID 82 (E): HA 3.860 3.860 4.095 -0.235 RESID 82 (E): C 178.850 178.850 177.886 0.964 RESID 82 (E): CA 58.686 58.686 58.804 -0.118 RESID 82 (E): CB 29.866 29.866 29.673 0.193 RESID 82 (E): H 7.352 7.352 7.725 -0.373 RESID 83 (K): N 115.040 115.040 114.887 0.153 RESID 83 (K): HA 4.012 4.012 4.504 -0.492 RESID 83 (K): C 176.701 176.701 175.491 1.210 RESID 83 (K): CA 57.068 57.068 54.781 2.287 RESID 83 (K): CB 33.157 33.157 32.439 0.718 RESID 83 (K): H 8.178 8.178 7.700 0.478 RESID 84 (N): N 115.812 115.812 119.270 -3.458 RESID 84 (N): HA 5.094 5.094 4.975 0.119 RESID 84 (N): CA 50.993 50.993 50.344 0.649 RESID 84 (N): H 7.568 7.568 7.297 0.271 RESID 85 (P): HA 4.522 4.522 4.411 0.111 RESID 88 (P): HA 4.404 4.404 4.452 -0.048 RESID 88 (P): C 177.373 177.373 176.477 0.896 RESID 88 (P): CA 63.203 63.203 62.779 0.424 RESID 88 (P): CB 32.108 32.108 31.664 0.444 RESID 89 (L): N 122.635 122.635 127.461 -4.826 RESID 89 (L): HA 4.527 4.527 4.496 0.031 RESID 89 (L): C 175.965 175.965 175.349 0.616 RESID 89 (L): CA 53.265 53.265 53.974 -0.709 RESID 89 (L): CB 44.294 44.294 40.183 4.111 RESID 89 (L): H 9.718 9.718 8.048 1.670 RESID 90 (A): N 122.752 122.752 123.918 -1.166 RESID 90 (A): HA 4.026 4.026 4.708 -0.682 RESID 90 (A): C 177.874 177.874 176.912 0.962 RESID 90 (A): CA 53.715 53.715 51.377 2.338 RESID 90 (A): CB 18.560 18.560 19.019 -0.459 RESID 90 (A): H 7.170 7.170 7.408 -0.238 RESID 91 (T): N 122.865 122.865 119.125 3.740 RESID 91 (T): HA 4.369 4.369 4.708 -0.339 RESID 91 (T): CA 61.192 61.192 59.354 1.838 RESID 91 (T): H 8.714 8.714 7.868 0.846 RESID 92 (P): HA 5.148 5.148 4.778 0.370 RESID 93 (P): HA 4.065 4.065 4.373 -0.308 RESID 93 (P): C 178.504 178.504 178.257 0.247 RESID 93 (P): CA 65.229 65.229 62.640 2.589 RESID 93 (P): CB 31.823 31.823 32.476 -0.653 RESID 94 (E): N 117.719 117.719 117.886 -0.167 RESID 94 (E): HA 3.924 3.924 3.906 0.018 RESID 94 (E): C 177.340 177.340 178.861 -1.521 RESID 94 (E): CA 58.483 58.483 59.021 -0.538 RESID 94 (E): CB 27.860 27.860 29.388 -1.528 RESID 94 (E): H 9.612 9.612 8.376 1.236 RESID 95 (F): N 117.543 117.543 116.086 1.457 RESID 95 (F): HA 4.948 4.948 4.352 0.596 RESID 95 (F): C 175.509 175.509 177.708 -2.199 RESID 95 (F): CA 54.683 54.683 59.445 -4.762 RESID 95 (F): CB 40.003 40.003 37.352 2.651 RESID 95 (F): H 7.890 7.890 7.226 0.664 RESID 96 (A): N 119.931 119.931 121.718 -1.787 RESID 96 (A): HA 3.799 3.799 4.122 -0.323 RESID 96 (A): C 178.386 178.386 179.411 -1.025 RESID 96 (A): CA 55.419 55.419 54.612 0.807 RESID 96 (A): CB 18.822 18.822 18.646 0.176 RESID 96 (A): H 7.194 7.194 7.678 -0.484 RESID 97 (S): N 109.667 109.667 115.311 -5.644 RESID 97 (S): HA 4.510 4.510 4.254 0.256 RESID 97 (S): C 175.082 175.082 176.213 -1.131 RESID 97 (S): CA 57.679 57.679 61.062 -3.382 RESID 97 (S): CB 63.729 63.729 62.596 1.133 RESID 97 (S): H 8.379 8.379 7.722 0.657 RESID 98 (V): N 126.440 126.440 122.084 4.356 RESID 98 (V): HA 3.441 3.441 3.736 -0.295 RESID 98 (V): C 176.681 176.681 178.595 -1.914 RESID 98 (V): CA 64.899 64.899 65.873 -0.974 RESID 98 (V): CB 30.148 30.148 31.531 -1.383 RESID 98 (V): H 7.190 7.190 7.858 -0.668 RESID 99 (G): N 113.063 113.063 107.386 5.677 RESID 99 (G): C 177.175 177.175 175.790 1.385 RESID 99 (G): CA 45.430 45.430 47.547 -2.117 RESID 99 (G): H 8.628 8.628 8.157 0.471 RESID 100 (S): N 116.309 116.309 115.895 0.414 RESID 100 (S): HA 3.964 3.964 4.425 -0.461 RESID 100 (S): C 176.123 176.123 175.762 0.361 RESID 100 (S): CA 61.835 61.835 60.649 1.186 RESID 100 (S): CB 63.268 63.268 62.777 0.491 RESID 100 (S): H 7.899 7.899 8.235 -0.336 RESID 101 (K): N 119.823 119.823 121.093 -1.270 RESID 101 (K): HA 4.489 4.489 4.241 0.248 RESID 101 (K): C 178.306 178.306 177.595 0.711 RESID 101 (K): CA 55.992 55.992 59.076 -3.084 RESID 101 (K): CB 31.858 31.858 33.151 -1.292 RESID 101 (K): H 9.026 9.026 7.489 1.537 RESID 102 (I): N 123.208 123.208 119.345 3.863 RESID 102 (I): HA 4.196 4.196 3.979 0.217 RESID 102 (I): C 176.462 176.462 177.188 -0.726 RESID 102 (I): CA 66.851 66.851 64.033 2.818 RESID 102 (I): H 7.902 7.902 7.513 0.389 RESID 103 (F): N 119.708 119.708 121.363 -1.655 RESID 103 (F): CA 63.818 63.818 63.421 0.397 RESID 103 (F): H 9.664 9.664 8.268 1.396 RESID 104 (P): HA 3.815 3.815 4.179 -0.364 RESID 104 (P): C 179.640 179.640 178.584 1.056 RESID 104 (P): CA 65.727 65.727 65.466 0.261 RESID 104 (P): CB 30.011 30.011 31.016 -1.005 RESID 105 (S): N 113.094 113.094 116.589 -3.495 RESID 105 (S): HA 4.097 4.097 4.285 -0.188 RESID 105 (S): C 176.990 176.990 176.510 0.480 RESID 105 (S): CA 62.385 62.385 62.145 0.240 RESID 105 (S): H 7.191 7.191 7.446 -0.255 RESID 106 (F): N 128.207 128.207 119.224 8.983 RESID 106 (F): HA 4.336 4.336 4.600 -0.264 RESID 106 (F): C 174.640 174.640 176.955 -2.315 RESID 106 (F): CA 59.637 59.637 59.005 0.632 RESID 106 (F): CB 36.845 36.845 38.111 -1.266 RESID 106 (F): H 8.767 8.767 8.208 0.559 RESID 107 (V): N 122.668 122.668 121.220 1.448 RESID 107 (V): HA 1.926 1.926 3.761 -1.835 RESID 107 (V): C 177.013 177.013 177.122 -0.109 RESID 107 (V): CA 66.785 66.785 65.599 1.186 RESID 107 (V): CB 31.227 31.227 31.536 -0.309 RESID 107 (V): H 7.656 7.656 7.383 0.273 RESID 108 (K): N 115.475 115.475 121.174 -5.699 RESID 108 (K): HA 3.670 3.670 3.997 -0.327 RESID 108 (K): C 179.042 179.042 178.759 0.283 RESID 108 (K): CA 59.396 59.396 59.811 -0.415 RESID 108 (K): CB 32.539 32.539 32.275 0.264 RESID 108 (K): H 7.124 7.124 7.697 -0.573 RESID 109 (F): N 118.134 118.134 118.927 -0.793 RESID 109 (F): HA 4.685 4.685 4.234 0.451 RESID 109 (F): C 177.169 177.169 178.089 -0.920 RESID 109 (F): CA 57.809 57.809 60.727 -2.918 RESID 109 (F): CB 39.427 39.427 39.167 0.260 RESID 109 (F): H 7.239 7.239 8.039 -0.800 RESID 110 (L): N 121.378 121.378 120.609 0.769 RESID 110 (L): HA 2.948 2.948 4.004 -1.056 RESID 110 (L): C 176.756 176.756 177.858 -1.102 RESID 110 (L): CA 57.958 57.958 57.435 0.523 RESID 110 (L): CB 40.379 40.379 42.008 -1.629 RESID 110 (L): H 8.673 8.673 8.037 0.636 RESID 111 (K): N 111.191 111.191 115.688 -4.497 RESID 111 (K): HA 3.684 3.684 4.094 -0.410 RESID 111 (K): C 175.985 175.985 176.363 -0.378 RESID 111 (K): CA 57.117 57.117 57.479 -0.362 RESID 111 (K): CB 33.039 33.039 32.874 0.165 RESID 111 (K): H 7.099 7.099 7.780 -0.681 RESID 112 (S): N 114.765 114.765 114.165 0.600 RESID 112 (S): HA 4.018 4.018 4.365 -0.347 RESID 112 (S): C 176.588 176.588 173.963 2.625 RESID 112 (S): CA 58.864 58.864 58.500 0.364 RESID 112 (S): CB 62.564 62.564 63.874 -1.310 RESID 112 (S): H 6.943 6.943 7.359 -0.416 RESID 113 (K): N 128.239 128.239 124.288 3.951 RESID 113 (K): HA 4.578 4.578 4.509 0.069 RESID 113 (K): C 175.235 175.235 175.883 -0.648 RESID 113 (K): CA 54.420 54.420 55.394 -0.974 RESID 113 (K): CB 32.703 32.703 32.501 0.202 RESID 113 (K): H 8.918 8.918 8.474 0.444 RESID 114 (D): N 120.988 120.988 122.573 -1.585 RESID 114 (D): HA 5.075 5.075 4.778 0.297 RESID 114 (D): CA 50.164 50.164 52.554 -2.390 RESID 114 (D): H 7.975 7.975 7.715 0.260 RESID 115 (P): HA 4.462 4.462 4.424 0.038 RESID 115 (P): C 177.103 177.103 176.389 0.714 RESID 115 (P): CA 63.487 63.487 63.060 0.427 RESID 115 (P): CB 32.451 32.451 30.549 1.902 RESID 116 (N): N 115.697 115.697 120.479 -4.782 RESID 116 (N): HA 4.930 4.930 4.684 0.246 RESID 116 (N): C 175.666 175.666 175.115 0.551 RESID 116 (N): CA 52.966 52.966 51.897 1.069 RESID 116 (N): CB 39.101 39.101 37.956 1.145 RESID 116 (N): H 8.319 8.319 8.229 0.090 RESID 117 (D): N 118.852 118.852 121.264 -2.412 RESID 117 (D): HA 4.291 4.291 4.522 -0.231 RESID 117 (D): CA 54.398 54.398 56.448 -2.050 RESID 117 (D): H 7.623 7.623 7.948 -0.325 RESID 118 (G): N 108.732 108.732 106.724 2.008 RESID 118 (G): C 176.672 176.672 175.857 0.815 RESID 118 (G): CA 45.699 45.699 47.309 -1.610 RESID 118 (G): H 8.589 8.589 8.835 -0.246 RESID 119 (T): N 116.328 116.328 118.537 -2.209 RESID 119 (T): HA 3.826 3.826 3.946 -0.120 RESID 119 (T): C 179.237 179.237 175.871 3.366 RESID 119 (T): CA 65.725 65.725 66.398 -0.673 RESID 119 (T): CB 69.060 69.060 68.763 0.298 RESID 119 (T): H 8.827 8.827 7.440 1.387 RESID 120 (E): N 127.137 127.137 121.818 5.319 RESID 120 (E): HA 2.222 2.222 2.903 -0.681 RESID 120 (E): C 177.416 177.416 178.426 -1.010 RESID 120 (E): CA 59.576 59.576 58.940 0.637 RESID 120 (E): H 8.719 8.719 7.669 1.050 RESID 121 (Q): N 117.420 117.420 118.388 -0.968 RESID 121 (Q): HA 4.233 4.233 4.072 0.161 RESID 121 (Q): C 178.081 178.081 178.336 -0.255 RESID 121 (Q): CA 59.728 59.728 58.250 1.478 RESID 121 (Q): CB 27.025 27.025 28.649 -1.624 RESID 121 (Q): H 7.778 7.778 7.859 -0.081 RESID 122 (A): N 121.070 121.070 123.456 -2.386 RESID 122 (A): HA 4.063 4.063 3.997 0.066 RESID 122 (A): C 180.410 180.410 179.046 1.364 RESID 122 (A): CA 55.013 55.013 55.201 -0.188 RESID 122 (A): CB 18.039 18.039 18.379 -0.340 RESID 122 (A): H 7.773 7.773 7.770 0.003 RESID 123 (L): N 118.605 118.605 119.953 -1.348 RESID 123 (L): HA 4.067 4.067 4.045 0.022 RESID 123 (L): C 178.651 178.651 178.412 0.239 RESID 123 (L): CA 57.624 57.624 57.364 0.260 RESID 123 (L): CB 40.392 40.392 41.310 -0.918 RESID 123 (L): H 7.185 7.185 7.758 -0.573 RESID 124 (L): N 120.280 120.280 119.745 0.535 RESID 124 (L): HA 3.960 3.960 4.076 -0.116 RESID 124 (L): C 179.228 179.228 178.823 0.405 RESID 124 (L): CA 58.625 58.625 58.503 0.122 RESID 124 (L): CB 41.753 41.753 41.610 0.143 RESID 124 (L): H 8.513 8.513 7.803 0.710 RESID 125 (E): N 118.247 118.247 119.098 -0.851 RESID 125 (E): HA 3.941 3.941 4.040 -0.099 RESID 125 (E): C 176.250 176.250 179.158 -2.908 RESID 125 (E): CA 59.513 59.513 59.506 0.007 RESID 125 (E): CB 32.896 32.896 29.367 3.529 RESID 125 (E): H 8.398 8.398 8.207 0.190 RESID 126 (E): N 118.526 118.526 118.834 -0.308 RESID 126 (E): HA 4.661 4.661 4.207 0.454 RESID 126 (E): C 180.722 180.722 179.379 1.343 RESID 126 (E): CA 58.824 58.824 58.409 0.415 RESID 126 (E): CB 29.540 29.540 29.670 -0.130 RESID 126 (E): H 7.480 7.480 7.946 -0.466 RESID 127 (L): N 121.843 121.843 121.252 0.591 RESID 127 (L): HA 3.979 3.979 4.299 -0.320 RESID 127 (L): C 178.723 178.723 178.185 0.538 RESID 127 (L): CA 58.141 58.141 56.709 1.431 RESID 127 (L): CB 42.060 42.060 42.310 -0.250 RESID 127 (L): H 8.580 8.580 8.377 0.203 RESID 128 (K): N 121.130 121.130 120.595 0.535 RESID 128 (K): HA 3.805 3.805 4.071 -0.266 RESID 128 (K): C 179.386 179.386 178.410 0.976 RESID 128 (K): CA 59.767 59.767 59.580 0.187 RESID 128 (K): CB 32.086 32.086 32.333 -0.247 RESID 128 (K): H 9.034 9.034 8.253 0.781 RESID 129 (A): N 123.054 123.054 122.483 0.571 RESID 129 (A): HA 4.168 4.168 4.095 0.073 RESID 129 (A): C 181.182 181.182 179.185 1.997 RESID 129 (A): CA 54.822 54.822 55.186 -0.364 RESID 129 (A): CB 17.462 17.462 18.416 -0.954 RESID 129 (A): H 7.878 7.878 7.715 0.163 RESID 130 (L): N 121.009 121.009 119.552 1.457 RESID 130 (L): HA 3.984 3.984 4.086 -0.102 RESID 130 (L): C 177.426 177.426 178.161 -0.735 RESID 130 (L): CA 57.653 57.653 57.943 -0.290 RESID 130 (L): CB 40.935 40.935 41.834 -0.899 RESID 130 (L): H 7.564 7.564 7.829 -0.265 RESID 131 (D): N 120.652 120.652 119.229 1.423 RESID 131 (D): HA 4.144 4.144 4.420 -0.276 RESID 131 (D): C 177.697 177.697 178.490 -0.793 RESID 131 (D): CA 59.192 59.192 58.224 0.968 RESID 131 (D): CB 44.040 44.040 40.763 3.277 RESID 131 (D): H 8.426 8.426 8.198 0.228 RESID 132 (G): N 102.718 102.718 107.486 -4.768 RESID 132 (G): C 176.694 176.694 175.679 1.015 RESID 132 (G): CA 46.864 46.864 47.306 -0.442 RESID 132 (G): H 8.349 8.349 8.149 0.200 RESID 133 (H): N 122.295 122.295 123.107 -0.812 RESID 133 (H): HA 4.125 4.125 4.281 -0.156 RESID 133 (H): C 177.935 177.935 177.822 0.113 RESID 133 (H): CA 60.850 60.850 60.169 0.681 RESID 133 (H): CB 31.196 31.196 30.053 1.143 RESID 133 (H): H 7.856 7.856 8.022 -0.166 RESID 134 (L): N 119.514 119.514 118.400 1.114 RESID 134 (L): HA 4.213 4.213 3.967 0.246 RESID 134 (L): C 178.328 178.328 178.625 -0.297 RESID 134 (L): CA 56.394 56.394 57.947 -1.553 RESID 134 (L): CB 43.012 43.012 41.974 1.038 RESID 134 (L): H 8.257 8.257 8.525 -0.268 RESID 135 (K): N 119.999 119.999 118.709 1.290 RESID 135 (K): HA 2.763 2.763 3.873 -1.110 RESID 135 (K): C 176.746 176.746 178.370 -1.624 RESID 135 (K): CA 59.281 59.281 58.653 0.628 RESID 135 (K): CB 32.223 32.223 31.551 0.672 RESID 135 (K): H 7.679 7.679 7.515 0.164 RESID 136 (V): N 112.493 112.493 119.069 -6.576 RESID 136 (V): HA 3.730 3.730 3.605 0.125 RESID 136 (V): C 176.418 176.418 177.334 -0.916 RESID 136 (V): CA 62.940 62.940 64.672 -1.732 RESID 136 (V): CB 33.427 33.427 31.772 1.655 RESID 136 (V): H 6.428 6.428 7.805 -1.377 RESID 137 (H): N 117.159 117.159 115.280 1.879 RESID 137 (H): HA 4.490 4.490 4.535 -0.045 RESID 137 (H): C 172.863 172.863 176.562 -3.699 RESID 137 (H): CA 55.224 55.224 56.742 -1.518 RESID 137 (H): CB 29.640 29.640 32.345 -2.705 RESID 137 (H): H 8.040 8.040 7.399 0.641 RESID 138 (G): N 104.231 104.231 108.859 -4.628 RESID 138 (G): CA 44.931 44.931 44.699 0.232 RESID 138 (G): H 7.314 7.314 8.355 -1.041 RESID 139 (P): HA 4.655 4.655 4.382 0.273 RESID 139 (P): C 175.688 175.688 176.731 -1.043 RESID 139 (P): CA 64.247 64.247 62.471 1.776 RESID 139 (P): CB 34.522 34.522 32.274 2.248 RESID 140 (F): N 117.517 117.517 115.831 1.686 RESID 140 (F): HA 5.063 5.063 4.518 0.545 RESID 140 (F): C 176.165 176.165 177.787 -1.622 RESID 140 (F): CA 56.863 56.863 59.148 -2.285 RESID 140 (F): CB 38.670 38.670 39.231 -0.561 RESID 140 (F): H 8.326 8.326 7.934 0.392 RESID 141 (I): N 119.485 119.485 121.892 -2.407 RESID 141 (I): HA 5.563 5.563 3.642 1.921 RESID 141 (I): C 176.113 176.113 176.224 -0.111 RESID 141 (I): CA 66.078 66.078 63.872 2.206 RESID 141 (I): CB 35.729 35.729 38.248 -2.519 RESID 141 (I): H 9.250 9.250 9.100 0.150 RESID 142 (A): N 117.432 117.432 118.781 -1.349 RESID 142 (A): HA 4.269 4.269 2.884 1.385 RESID 142 (A): C 177.145 177.145 177.508 -0.363 RESID 142 (A): CA 49.064 49.064 51.990 -2.926 RESID 142 (A): CB 19.320 19.320 18.595 0.726 RESID 142 (A): H 9.176 9.176 7.837 1.339 RESID 143 (G): N 111.518 111.518 106.191 5.327 RESID 143 (G): C 173.768 173.768 174.175 -0.407 RESID 143 (G): CA 45.621 45.621 45.689 -0.068 RESID 143 (G): H 7.535 7.535 8.298 -0.763 RESID 144 (E): N 121.721 121.721 118.334 3.387 RESID 144 (E): HA 3.996 3.996 4.464 -0.468 RESID 144 (E): C 176.140 176.140 175.482 0.658 RESID 144 (E): CA 58.355 58.355 56.655 1.700 RESID 144 (E): CB 30.601 30.601 32.244 -1.643 RESID 144 (E): H 8.597 8.597 8.386 0.211 RESID 145 (K): N 116.857 116.857 117.336 -0.479 RESID 145 (K): HA 4.564 4.564 4.611 -0.047 RESID 145 (K): C 174.738 174.738 174.817 -0.079 RESID 145 (K): CA 53.925 53.925 54.851 -0.926 RESID 145 (K): CB 34.238 34.238 34.666 -0.428 RESID 145 (K): H 7.804 7.804 8.014 -0.210 RESID 146 (I): N 124.311 124.311 121.152 3.159 RESID 146 (I): HA 3.373 3.373 3.894 -0.521 RESID 146 (I): C 173.792 173.792 175.703 -1.911 RESID 146 (I): CA 60.869 60.869 61.451 -0.582 RESID 146 (I): CB 38.255 38.255 36.377 1.878 RESID 146 (I): H 7.642 7.642 8.482 -0.840 RESID 147 (T): N 115.527 115.527 119.380 -3.853 RESID 147 (T): HA 4.527 4.527 4.521 0.006 RESID 147 (T): C 174.412 174.412 174.597 -0.185 RESID 147 (T): CA 60.360 60.360 60.297 0.063 RESID 147 (T): H 9.269 9.269 7.444 1.825 RESID 148 (A): N 122.973 122.973 125.868 -2.895 RESID 148 (A): HA 5.150 5.150 4.080 1.070 RESID 148 (A): C 178.112 178.112 178.832 -0.720 RESID 148 (A): CA 55.486 55.486 55.382 0.104 RESID 148 (A): CB 18.679 18.679 18.592 0.087 RESID 148 (A): H 9.437 9.437 8.709 0.728 RESID 149 (V): N 118.259 118.259 112.653 5.606 RESID 149 (V): HA 4.539 4.539 3.870 0.669 RESID 149 (V): C 176.894 176.894 177.235 -0.341 RESID 149 (V): CA 65.622 65.622 64.294 1.327 RESID 149 (V): CB 31.234 31.234 31.681 -0.447 RESID 149 (V): H 8.323 8.323 7.726 0.597 RESID 150 (D): N 120.174 120.174 120.399 -0.225 RESID 150 (D): HA 4.679 4.679 4.648 0.031 RESID 150 (D): C 177.676 177.676 178.082 -0.406 RESID 150 (D): CA 57.495 57.495 56.806 0.689 RESID 150 (D): H 7.439 7.439 8.043 -0.604 RESID 151 (L): N 114.948 114.948 118.607 -3.659 RESID 151 (L): HA 4.034 4.034 3.998 0.036 RESID 151 (L): C 176.209 176.209 178.035 -1.826 RESID 151 (L): CA 56.065 56.065 57.032 -0.967 RESID 151 (L): CB 38.974 38.974 41.667 -2.693 RESID 151 (L): H 7.155 7.155 7.345 -0.190 RESID 152 (S): N 108.625 108.625 112.870 -4.245 RESID 152 (S): HA 4.075 4.075 4.390 -0.315 RESID 152 (S): C 177.938 177.938 175.537 2.401 RESID 152 (S): CA 59.097 59.097 60.033 -0.936 RESID 152 (S): CB 63.736 63.736 63.951 -0.215 RESID 152 (S): H 7.483 7.483 7.822 -0.339 RESID 153 (L): N 119.508 119.508 122.616 -3.108 RESID 153 (L): HA 3.650 3.650 4.687 -1.037 RESID 153 (L): C 179.297 179.297 177.561 1.736 RESID 153 (L): CA 57.196 57.196 56.736 0.460 RESID 153 (L): CB 42.440 42.440 42.668 -0.228 RESID 153 (L): H 8.230 8.230 7.427 0.803 RESID 154 (A): N 120.719 120.719 122.717 -1.998 RESID 154 (A): HA 4.195 4.195 4.272 -0.077 RESID 154 (A): CA 57.740 57.740 57.213 0.527 RESID 154 (A): H 8.794 8.794 8.378 0.416 RESID 155 (P): HA 4.404 4.404 4.337 0.067 RESID 155 (P): C 178.910 178.910 178.580 0.330 RESID 155 (P): CA 66.174 66.174 65.531 0.644 RESID 155 (P): CB 33.708 33.708 31.289 2.419 RESID 156 (K): N 113.941 113.941 118.193 -4.252 RESID 156 (K): HA 3.796 3.796 4.294 -0.498 RESID 156 (K): C 178.308 178.308 178.695 -0.387 RESID 156 (K): CA 60.006 60.006 56.826 3.180 RESID 156 (K): CB 33.227 33.227 32.171 1.056 RESID 156 (K): H 6.614 6.614 7.635 -1.021 RESID 157 (L): N 118.447 118.447 121.600 -3.153 RESID 157 (L): HA 4.158 4.158 3.667 0.491 RESID 157 (L): C 177.812 177.812 178.435 -0.623 RESID 157 (L): CA 57.313 57.313 58.130 -0.817 RESID 157 (L): CB 41.238 41.238 41.729 -0.491 RESID 157 (L): H 8.666 8.666 7.924 0.742 RESID 158 (Y): N 120.992 120.992 120.302 0.690 RESID 158 (Y): HA 4.526 4.526 4.110 0.416 RESID 158 (Y): C 176.573 176.573 177.290 -0.717 RESID 158 (Y): CA 60.699 60.699 61.003 -0.304 RESID 158 (Y): CB 38.360 38.360 38.099 0.261 RESID 158 (Y): H 8.222 8.222 8.029 0.193 RESID 159 (H): N 117.511 117.511 117.362 0.149 RESID 159 (H): HA 4.961 4.961 3.683 1.278 RESID 159 (H): C 176.233 176.233 177.251 -1.018 RESID 159 (H): CA 62.362 62.362 58.156 4.206 RESID 159 (H): CB 33.064 33.064 30.031 3.033 RESID 159 (H): H 7.894 7.894 7.311 0.583 RESID 160 (L): N 118.595 118.595 121.546 -2.951 RESID 160 (L): HA 3.924 3.924 3.928 -0.004 RESID 160 (L): C 181.631 181.631 178.022 3.609 RESID 160 (L): CA 58.364 58.364 58.511 -0.147 RESID 160 (L): CB 42.742 42.742 41.615 1.127 RESID 160 (L): H 7.473 7.473 8.470 -0.997 RESID 161 (E): N 118.293 118.293 118.780 -0.487 RESID 161 (E): HA 3.939 3.939 3.988 -0.049 RESID 161 (E): C 180.563 180.563 179.065 1.498 RESID 161 (E): CA 59.923 59.923 59.638 0.285 RESID 161 (E): CB 29.495 29.495 29.711 -0.216 RESID 161 (E): H 8.316 8.316 7.671 0.645 RESID 162 (V): N 119.129 119.129 119.402 -0.273 RESID 162 (V): HA 3.513 3.513 3.686 -0.173 RESID 162 (V): C 179.398 179.398 177.967 1.431 RESID 162 (V): CA 65.808 65.808 66.325 -0.517 RESID 162 (V): CB 32.958 32.958 31.645 1.313 RESID 162 (V): H 8.397 8.397 7.439 0.958 RESID 163 (A): N 120.742 120.742 122.028 -1.286 RESID 163 (A): HA 4.206 4.206 4.087 0.119 RESID 163 (A): C 180.515 180.515 179.378 1.137 RESID 163 (A): CA 55.827 55.827 55.235 0.592 RESID 163 (A): CB 17.682 17.682 18.650 -0.968 RESID 163 (A): H 9.277 9.277 8.052 1.225 RESID 164 (L): N 115.458 115.458 119.117 -3.659 RESID 164 (L): HA 4.109 4.109 4.255 -0.146 RESID 164 (L): C 181.204 181.204 178.878 2.326 RESID 164 (L): CA 58.640 58.640 57.703 0.937 RESID 164 (L): CB 39.383 39.383 41.904 -2.521 RESID 164 (L): H 8.525 8.525 8.363 0.162 RESID 165 (G): N 107.554 107.554 106.308 1.246 RESID 165 (G): C 174.685 174.685 175.622 -0.937 RESID 165 (G): CA 47.944 47.944 47.214 0.730 RESID 165 (G): H 7.708 7.708 7.880 -0.172 RESID 166 (H): N 117.417 117.417 120.474 -3.057 RESID 166 (H): C 176.322 176.322 177.162 -0.840 RESID 166 (H): CA 59.279 59.279 59.003 0.276 RESID 166 (H): CB 30.116 30.116 30.259 -0.143 RESID 166 (H): H 7.736 7.736 7.750 -0.014 RESID 167 (F): N 112.250 112.250 118.655 -6.405 RESID 167 (F): HA 4.102 4.102 4.521 -0.419 RESID 167 (F): C 176.903 176.903 176.257 0.646 RESID 167 (F): CA 61.180 61.180 60.621 0.559 RESID 167 (F): CB 38.985 38.985 40.590 -1.605 RESID 167 (F): H 8.760 8.760 8.331 0.429 RESID 168 (K): N 113.086 113.086 118.937 -5.851 RESID 168 (K): HA 4.519 4.519 4.410 0.109 RESID 168 (K): C 174.898 174.898 175.387 -0.489 RESID 168 (K): CA 54.591 54.591 55.770 -1.179 RESID 168 (K): CB 33.979 33.979 32.489 1.490 RESID 168 (K): H 7.000 7.000 7.842 -0.842 RESID 169 (N): N 117.959 117.959 120.112 -2.153 RESID 169 (N): HA 4.655 4.655 4.798 -0.143 RESID 169 (N): C 173.795 173.795 174.257 -0.462 RESID 169 (N): CA 54.057 54.057 54.737 -0.680 RESID 169 (N): CB 37.434 37.434 38.454 -1.020 RESID 169 (N): H 7.102 7.102 8.474 -1.372 RESID 170 (W): N 121.790 121.790 128.564 -6.774 RESID 170 (W): HA 5.407 5.407 4.956 0.451 RESID 170 (W): CA 56.113 56.113 53.915 2.198 RESID 170 (W): H 7.586 7.586 8.292 -0.706 RESID 171 (P): HA 4.836 4.836 4.467 0.369 RESID 172 (I): N 119.720 119.720 121.010 -1.290 RESID 172 (I): HA 4.198 4.198 3.920 0.278 RESID 172 (I): H 7.789 7.789 8.284 -0.495 RESID 173 (P): HA 4.047 4.047 4.433 -0.386 RESID 173 (P): C 176.498 176.498 176.928 -0.430 RESID 173 (P): CA 63.599 63.599 61.694 1.905 RESID 173 (P): CB 32.556 32.556 32.591 -0.035 RESID 174 (D): N 119.281 119.281 120.531 -1.250 RESID 174 (D): HA 3.941 3.941 4.398 -0.457 RESID 174 (D): C 175.920 175.920 177.762 -1.842 RESID 174 (D): CA 55.465 55.465 56.655 -1.190 RESID 174 (D): CB 40.391 40.391 40.540 -0.149 RESID 174 (D): H 7.762 7.762 8.687 -0.925 RESID 175 (N): N 112.280 112.280 117.007 -4.727 RESID 175 (N): HA 4.434 4.434 4.538 -0.104 RESID 175 (N): C 176.651 176.651 175.730 0.921 RESID 175 (N): CA 53.285 53.285 54.585 -1.300 RESID 175 (N): CB 36.894 36.894 38.288 -1.394 RESID 175 (N): H 7.679 7.679 8.517 -0.838 RESID 176 (L): N 125.607 125.607 120.310 5.297 RESID 176 (L): HA 4.540 4.540 4.810 -0.270 RESID 176 (L): C 176.867 176.867 176.408 0.459 RESID 176 (L): CA 52.495 52.495 53.510 -1.015 RESID 176 (L): CB 38.112 38.112 40.574 -2.462 RESID 176 (L): H 7.607 7.607 7.715 -0.108 RESID 177 (T): N 110.739 110.739 118.951 -8.212 RESID 177 (T): HA 3.445 3.445 3.849 -0.404 RESID 177 (T): C 176.685 176.685 175.841 0.844 RESID 177 (T): CA 65.191 65.191 67.373 -2.182 RESID 177 (T): CB 68.505 68.505 68.607 -0.102 RESID 177 (T): H 7.488 7.488 8.151 -0.663 RESID 178 (H): N 122.244 122.244 119.763 2.481 RESID 178 (H): HA 4.171 4.171 4.387 -0.216 RESID 178 (H): C 178.859 178.859 177.836 1.023 RESID 178 (H): CA 59.568 59.568 60.270 -0.702 RESID 178 (H): CB 28.247 28.247 29.355 -1.108 RESID 178 (H): H 9.053 9.053 7.667 1.386 RESID 179 (V): N 123.441 123.441 119.716 3.725 RESID 179 (V): HA 3.423 3.423 3.845 -0.422 RESID 179 (V): C 176.945 176.945 177.560 -0.615 RESID 179 (V): CA 66.972 66.972 66.306 0.666 RESID 179 (V): CB 31.530 31.530 31.716 -0.186 RESID 179 (V): H 8.326 8.326 7.606 0.720 RESID 180 (L): N 118.738 118.738 121.145 -2.407 RESID 180 (L): HA 3.832 3.832 3.961 -0.129 RESID 180 (L): C 179.703 179.703 178.419 1.284 RESID 180 (L): CA 58.392 58.392 58.338 0.054 RESID 180 (L): CB 40.831 40.831 41.662 -0.831 RESID 180 (L): H 8.101 8.101 8.310 -0.209 RESID 181 (N): N 118.392 118.392 117.606 0.786 RESID 181 (N): HA 4.211 4.211 4.410 -0.199 RESID 181 (N): C 176.060 176.060 177.732 -1.672 RESID 181 (N): CA 56.132 56.132 55.689 0.443 RESID 181 (N): CB 38.629 38.629 38.057 0.572 RESID 181 (N): H 7.792 7.792 8.412 -0.620 RESID 182 (Y): N 123.053 123.053 122.570 0.483 RESID 182 (Y): HA 4.108 4.108 4.129 -0.021 RESID 182 (Y): C 176.505 176.505 177.602 -1.097 RESID 182 (Y): CA 60.637 60.637 61.821 -1.184 RESID 182 (Y): CB 40.559 40.559 38.462 2.097 RESID 182 (Y): H 7.791 7.791 7.943 -0.152 RESID 183 (I): N 115.660 115.660 118.772 -3.112 RESID 183 (I): HA 4.360 4.360 3.395 0.965 RESID 183 (I): C 178.560 178.560 178.108 0.452 RESID 183 (I): CA 65.564 65.564 65.164 0.400 RESID 183 (I): CB 37.001 37.001 37.725 -0.724 RESID 183 (I): H 8.047 8.047 8.265 -0.218 RESID 184 (K): N 118.817 118.817 119.972 -1.155 RESID 184 (K): HA 3.193 3.193 3.971 -0.778 RESID 184 (K): C 179.627 179.627 179.230 0.397 RESID 184 (K): CA 59.318 59.318 59.810 -0.492 RESID 184 (K): CB 31.946 31.946 32.278 -0.332 RESID 184 (K): H 7.138 7.138 8.020 -0.882 RESID 185 (L): N 119.945 119.945 119.632 0.313 RESID 185 (L): HA 4.546 4.546 4.120 0.426 RESID 185 (L): C 179.984 179.984 178.989 0.995 RESID 185 (L): CA 57.394 57.394 57.759 -0.365 RESID 185 (L): CB 42.484 42.484 42.077 0.407 RESID 185 (L): H 7.714 7.714 7.888 -0.174 RESID 186 (L): N 119.830 119.830 118.684 1.146 RESID 186 (L): HA 3.676 3.676 4.158 -0.482 RESID 186 (L): C 173.819 173.819 179.342 -5.523 RESID 186 (L): CA 57.337 57.337 57.423 -0.086 RESID 186 (L): CB 42.114 42.114 42.213 -0.099 RESID 186 (L): H 8.136 8.136 7.706 0.430 RESID 187 (F): N 114.822 114.822 120.575 -5.753 RESID 187 (F): HA 3.792 3.792 3.722 0.070 RESID 187 (F): C 176.955 176.955 175.959 0.996 RESID 187 (F): CA 55.108 55.108 61.341 -6.233 RESID 187 (F): CB 35.306 35.306 39.431 -4.125 RESID 187 (F): H 8.383 8.383 8.309 0.074 RESID 188 (S): N 110.000 110.000 110.410 -0.410 RESID 188 (S): HA 4.315 4.315 4.441 -0.126 RESID 188 (S): C 174.521 174.521 173.220 1.301 RESID 188 (S): CA 58.577 58.577 57.050 1.526 RESID 188 (S): CB 64.097 64.097 63.457 0.640 RESID 188 (S): H 7.224 7.224 7.581 -0.357 RESID 189 (R): N 122.611 122.611 123.482 -0.871 RESID 189 (R): HA 4.161 4.161 4.277 -0.116 RESID 189 (R): C 174.047 174.047 176.603 -2.556 RESID 189 (R): CA 57.181 57.181 57.219 -0.039 RESID 189 (R): CB 31.192 31.192 31.368 -0.176 RESID 189 (R): H 7.250 7.250 7.388 -0.138 RESID 190 (E): N 125.134 125.134 127.925 -2.791 RESID 190 (E): HA 3.858 3.858 3.971 -0.113 RESID 190 (E): C 178.013 178.013 178.296 -0.283 RESID 190 (E): CA 59.803 59.803 60.273 -0.470 RESID 190 (E): CB 29.301 29.301 29.652 -0.351 RESID 190 (E): H 9.003 9.003 9.025 -0.022 RESID 191 (S): N 112.425 112.425 114.389 -1.964 RESID 191 (S): HA 3.728 3.728 4.262 -0.534 RESID 191 (S): C 175.915 175.915 176.506 -0.591 RESID 191 (S): CA 60.694 60.694 61.518 -0.824 RESID 191 (S): H 8.447 8.447 8.646 -0.199 RESID 192 (F): N 126.030 126.030 125.082 0.948 RESID 192 (F): HA 3.455 3.455 4.675 -1.220 RESID 192 (F): C 176.537 176.537 177.179 -0.642 RESID 192 (F): CA 62.399 62.399 57.474 4.925 RESID 192 (F): CB 40.570 40.570 38.583 1.987 RESID 192 (F): H 6.843 6.843 7.496 -0.653 RESID 193 (K): N 118.657 118.657 119.962 -1.305 RESID 193 (K): HA 3.584 3.584 3.636 -0.052 RESID 193 (K): C 179.194 179.194 178.869 0.325 RESID 193 (K): CA 60.325 60.325 59.258 1.067 RESID 193 (K): CB 32.268 32.268 32.171 0.097 RESID 193 (K): H 8.176 8.176 8.255 -0.079 RESID 194 (K): N 113.957 113.957 116.454 -2.497 RESID 194 (K): HA 3.999 3.999 4.120 -0.121 RESID 194 (K): C 177.508 177.508 177.631 -0.123 RESID 194 (K): CA 58.029 58.029 58.640 -0.611 RESID 194 (K): CB 33.705 33.705 32.812 0.893 RESID 194 (K): H 7.980 7.980 7.635 0.345 RESID 195 (T): N 105.020 105.020 107.943 -2.923 RESID 195 (T): HA 4.135 4.135 4.423 -0.288 RESID 195 (T): C 172.172 172.172 175.617 -3.445 RESID 195 (T): CA 60.781 60.781 61.847 -1.066 RESID 195 (T): CB 70.416 70.416 69.890 0.526 RESID 195 (T): H 6.915 6.915 7.541 -0.626 RESID 196 (R): N 120.967 120.967 122.481 -1.514 RESID 196 (R): HA 3.633 3.633 4.221 -0.588 RESID 196 (R): C 174.829 174.829 176.378 -1.549 RESID 196 (R): CA 54.929 54.929 57.020 -2.091 RESID 196 (R): CB 29.579 29.579 30.166 -0.587 RESID 196 (R): H 6.840 6.840 7.549 -0.709 RESID 197 (A): N 125.988 125.988 127.541 -1.553 RESID 197 (A): HA 3.620 3.620 4.359 -0.739 RESID 197 (A): C 176.655 176.655 176.810 -0.155 RESID 197 (A): CA 49.903 49.903 52.282 -2.379 RESID 197 (A): CB 19.320 19.320 20.414 -1.094 RESID 197 (A): H 8.141 8.141 8.707 -0.566 RESID 198 (A): N 125.248 125.248 125.262 -0.014 RESID 198 (A): HA 4.036 4.036 4.313 -0.277 RESID 198 (A): C 178.829 178.829 178.511 0.318 RESID 198 (A): CA 52.408 52.408 52.298 0.110 RESID 198 (A): CB 18.181 18.181 19.405 -1.224 RESID 198 (A): H 9.117 9.117 8.868 0.249 RESID 199 (E): N 125.038 125.038 124.082 0.956 RESID 199 (E): HA 4.177 4.177 3.846 0.331 RESID 199 (E): C 178.385 178.385 178.857 -0.472 RESID 199 (E): CA 62.031 62.031 59.975 2.056 RESID 199 (E): CB 28.399 28.399 29.680 -1.281 RESID 199 (E): H 9.882 9.882 9.078 0.804 RESID 200 (E): N 114.747 114.747 118.217 -3.470 RESID 200 (E): HA 3.769 3.769 3.891 -0.122 RESID 200 (E): C 178.560 178.560 178.699 -0.139 RESID 200 (E): CA 58.987 58.987 58.928 0.059 RESID 200 (E): CB 28.130 28.130 29.193 -1.063 RESID 200 (E): H 9.287 9.287 8.774 0.513 RESID 201 (H): N 121.036 121.036 116.996 4.040 RESID 201 (H): HA 4.659 4.659 4.553 0.106 RESID 201 (H): C 178.727 178.727 177.607 1.120 RESID 201 (H): CA 57.886 57.886 58.289 -0.403 RESID 201 (H): CB 30.554 30.554 30.505 0.049 RESID 201 (H): H 7.402 7.402 7.592 -0.190 RESID 202 (V): N 124.600 124.600 120.527 4.073 RESID 202 (V): HA 3.822 3.822 3.462 0.360 RESID 202 (V): CA 66.065 66.065 66.583 -0.518 RESID 202 (V): CB 31.630 31.630 31.610 0.020 RESID 202 (V): H 7.602 7.602 7.565 0.037 RESID 203 (I): N 118.818 118.818 119.711 -0.893 RESID 203 (I): HA 4.718 4.718 3.728 0.990 RESID 203 (I): C 178.344 178.344 177.313 1.031 RESID 203 (I): CA 66.169 66.169 64.911 1.258 RESID 203 (I): CB 32.556 32.556 37.807 -5.251 RESID 203 (I): H 8.037 8.037 8.008 0.029 RESID 204 (A): N 119.499 119.499 120.947 -1.448 RESID 204 (A): HA 3.949 3.949 4.488 -0.539 RESID 204 (A): C 180.157 180.157 179.124 1.033 RESID 204 (A): CA 54.811 54.811 54.279 0.533 RESID 204 (A): CB 18.505 18.505 18.534 -0.029 RESID 204 (A): H 7.783 7.783 7.745 0.038 RESID 205 (G): N 103.052 103.052 105.306 -2.254 RESID 205 (G): C 176.036 176.036 174.397 1.639 RESID 205 (G): CA 46.224 46.224 45.403 0.821 RESID 205 (G): H 7.631 7.631 7.893 -0.262 RESID 206 (W): N 118.700 118.700 122.565 -3.865 RESID 206 (W): HA 4.512 4.512 4.637 -0.125 RESID 206 (W): CA 58.953 58.953 59.573 -0.620 RESID 206 (W): H 7.606 7.606 7.591 0.015 RESID 208 (P): C 175.934 175.934 177.472 -1.538 RESID 208 (P): CA 64.682 64.682 64.860 -0.178 RESID 208 (P): CB 32.811 32.811 31.142 1.669 RESID 209 (K): N 115.918 115.918 116.222 -0.304 RESID 209 (K): HA 4.519 4.519 4.338 0.181 RESID 209 (K): H 7.627 7.627 7.917 -0.290 RESID 210 (V): HA 3.551 3.551 3.635 -0.084 RESID 210 (V): C 179.017 179.017 177.380 1.637 RESID 211 (N): N 115.675 115.675 116.813 -1.138 RESID 211 (N): C 174.428 174.428 174.651 -0.223 RESID 211 (N): CA 52.521 52.521 53.028 -0.507 RESID 211 (N): CB 38.698 38.698 38.491 0.207 RESID 211 (N): H 8.301 8.301 7.726 0.575 N HA C CA CB H RESID 3 (L): 7.044 -0.931 0.895 1.857 -2.983 0.269 RESID 4 (E): 5.357 0.478 -0.542 -0.383 -0.530 -0.244 RESID 5 (I): -1.329 0.882 -1.258 -1.743 0.356 0.265 RESID 6 (C): 0.679 0.217 0.009 0.185 -0.841 0.558 RESID 7 (V): -5.343 0.209 -1.000 -0.638 0.289 -0.601 RESID 8 (K): -0.675 -0.208 -0.210 1.336 0.380 -1.013 RESID 9 (A): 2.286 0.179 -0.852 -1.705 0.363 0.300 RESID 10 (A): 0.397 -0.453 -1.899 0.847 -2.875 0.341 RESID 11 (V): 3.686 0.209 -0.721 0.750 -0.875 0.196 RESID 12 (G): 0.984 ----- -0.038 -0.483 ----- 0.075 RESID 13 (A): 0.515 0.065 ----- -0.199 ----- -0.061 RESID 14 (P): ----- -0.257 -0.328 1.351 1.578 ----- RESID 15 (N): -8.032 -0.052 -0.985 -0.970 -2.392 -0.230 RESID 16 (I): 1.700 -0.155 -1.228 -1.365 -0.470 0.331 RESID 17 (L): 6.858 -1.347 -1.280 2.635 -1.406 -0.067 RESID 18 (G): 6.240 ----- -1.169 1.569 ----- -0.340 RESID 19 (D): -8.676 -0.025 0.492 -0.891 3.946 -0.117 RESID 20 (C): 0.529 -0.475 ----- 2.628 ----- 0.075 RESID 21 (P): ----- -0.278 0.935 -0.571 -0.050 ----- RESID 22 (F): 16.243 -0.268 1.531 1.694 0.647 1.900 RESID 23 (C): 6.876 1.357 0.860 1.705 2.850 2.220 RESID 24 (Q): 1.241 0.579 1.345 0.915 ----- 0.414 RESID 25 (R): -1.571 0.102 -2.634 ----- ----- -0.239 RESID 26 (V): 1.689 -0.172 -0.731 ----- ----- -0.313 RESID 27 (L): -0.782 -0.192 -0.234 ----- ----- 0.930 RESID 28 (L): -2.895 -0.201 -0.485 ----- ----- 0.807 RESID 29 (S): -0.809 -0.336 -2.221 ----- ----- -0.395 RESID 30 (L): -1.435 -1.263 0.438 ----- ----- 0.544 RESID 31 (E): -3.748 0.676 3.068 0.237 -0.215 0.179 RESID 32 (E): -0.133 -0.186 0.480 0.638 -0.967 0.794 RESID 33 (K): -1.125 -0.213 -2.076 -0.473 0.810 0.002 RESID 34 (K): 0.413 -0.205 -0.602 -0.178 -0.896 -0.082 RESID 35 (I): 1.343 0.037 ----- 0.199 ----- 0.673 RESID 36 (P): ----- -0.794 0.873 -0.377 0.320 ----- RESID 37 (Y): -1.797 -0.169 -1.250 -0.189 -0.188 -0.004 RESID 38 (K): -0.154 -0.239 -0.756 -0.158 0.660 -0.256 RESID 39 (S): 1.752 0.300 0.069 -0.756 ----- -0.069 RESID 40 (H): -0.959 -0.006 3.666 -0.848 -0.699 0.541 RESID 41 (L): -0.663 -0.467 -1.137 -0.272 0.068 0.049 RESID 42 (I): -0.666 0.132 -0.349 -4.271 1.298 0.135 RESID 43 (N): 0.525 0.045 1.060 -1.186 -0.734 0.199 RESID 44 (L): 4.137 -0.289 0.946 1.344 -0.092 0.203 RESID 45 (G): 1.101 ----- -0.288 0.260 ----- -0.122 RESID 46 (D): 0.470 -0.062 -1.202 -1.265 -1.092 -0.116 RESID 47 (K): -3.477 -0.732 ----- 2.373 ----- 0.436 RESID 48 (P): ----- 0.019 -0.261 -0.899 -0.401 ----- RESID 49 (Q): 4.136 -0.414 0.208 -0.305 -0.574 -0.018 RESID 50 (W): -5.232 -0.396 ----- -0.744 -1.682 -0.577 RESID 51 (F): 4.992 -0.427 -2.500 -2.365 -0.152 -1.870 RESID 52 (L): 0.059 -0.531 0.333 -1.601 -0.906 -0.886 RESID 53 (E): -3.406 -0.268 -1.269 -0.528 -0.356 -0.574 RESID 54 (I): -2.755 0.210 -0.139 -6.881 3.584 -0.759 RESID 55 (S): -1.098 -0.422 ----- -1.748 ----- -0.519 RESID 56 (P): ----- -0.167 1.013 0.207 -0.016 ----- RESID 57 (E): -1.217 -0.301 0.174 0.244 -0.235 0.010 RESID 58 (G): 1.570 ----- -0.898 0.012 ----- 0.556 RESID 59 (K): -1.786 -0.080 -0.396 0.159 0.955 -1.171 RESID 60 (V): -7.936 -0.224 ----- -1.294 ----- 0.471 RESID 61 (P): ----- 0.456 -0.514 -1.299 ----- ----- RESID 62 (V): -0.072 -1.059 0.659 1.115 -0.860 -0.628 RESID 63 (V): 4.507 0.740 -1.645 -1.155 0.571 0.540 RESID 64 (K): 1.544 0.527 -0.464 -0.099 -0.409 0.019 RESID 65 (I): 0.080 -0.065 -0.590 -1.346 -1.069 0.169 RESID 66 (D): -0.209 ----- -0.954 0.414 0.035 0.414 RESID 67 (D): 3.475 -0.047 -0.904 -0.671 0.037 -0.227 RESID 68 (K): 0.761 -0.164 -1.607 -0.678 2.202 0.089 RESID 69 (W): -2.575 -0.478 -0.582 0.060 -1.610 -0.123 RESID 70 (V): 4.401 -0.310 -1.552 1.540 0.086 0.871 RESID 71 (A): 1.393 0.357 -0.081 -1.203 1.288 -0.215 RESID 72 (D): -8.377 -0.493 -0.346 1.819 -0.995 0.042 RESID 73 (S): 0.426 0.531 -0.915 3.169 -32.915 0.785 RESID 74 (D): -1.402 -0.450 0.875 1.679 -0.649 -0.254 RESID 75 (V): 1.419 -0.125 2.131 -0.599 -2.665 -0.165 RESID 76 (I): -0.821 -0.645 0.453 0.902 1.027 0.980 RESID 77 (V): -4.145 -0.004 1.847 1.843 -1.356 0.368 RESID 78 (G): 2.601 ----- 0.800 1.168 ----- 0.004 RESID 79 (I): 0.897 0.012 1.605 0.256 ----- -0.262 RESID 80 (L): -2.751 -0.260 0.996 -0.469 0.112 0.653 RESID 81 (E): 1.041 -0.424 -2.071 -0.500 0.352 -0.362 RESID 82 (E): -2.364 -0.235 0.964 -0.118 0.193 -0.373 RESID 83 (K): 0.153 -0.492 1.210 2.287 0.718 0.478 RESID 84 (N): -3.458 0.119 ----- 0.649 ----- 0.271 RESID 85 (P): ----- 0.111 ----- ----- ----- ----- RESID 88 (P): ----- -0.048 0.896 0.424 0.444 ----- RESID 89 (L): -4.826 0.031 0.616 -0.709 4.111 1.670 RESID 90 (A): -1.166 -0.682 0.962 2.338 -0.459 -0.238 RESID 91 (T): 3.740 -0.339 ----- 1.838 ----- 0.846 RESID 92 (P): ----- 0.370 ----- ----- ----- ----- RESID 93 (P): ----- -0.308 0.247 2.589 -0.653 ----- RESID 94 (E): -0.167 0.018 -1.521 -0.538 -1.528 1.236 RESID 95 (F): 1.457 0.596 -2.199 -4.762 2.651 0.664 RESID 96 (A): -1.787 -0.323 -1.025 0.807 0.176 -0.484 RESID 97 (S): -5.644 0.256 -1.131 -3.382 1.133 0.657 RESID 98 (V): 4.356 -0.295 -1.914 -0.974 -1.383 -0.668 RESID 99 (G): 5.677 ----- 1.385 -2.117 ----- 0.471 RESID 100 (S): 0.414 -0.461 0.361 1.186 0.491 -0.336 RESID 101 (K): -1.270 0.248 0.711 -3.084 -1.292 1.537 RESID 102 (I): 3.863 0.217 -0.726 2.818 ----- 0.389 RESID 103 (F): -1.655 ----- ----- 0.397 ----- 1.396 RESID 104 (P): ----- -0.364 1.056 0.261 -1.005 ----- RESID 105 (S): -3.495 -0.188 0.480 0.240 ----- -0.255 RESID 106 (F): 8.983 -0.264 -2.315 0.632 -1.266 0.559 RESID 107 (V): 1.448 -1.835 -0.109 1.186 -0.309 0.273 RESID 108 (K): -5.699 -0.327 0.283 -0.415 0.264 -0.573 RESID 109 (F): -0.793 0.451 -0.920 -2.918 0.260 -0.800 RESID 110 (L): 0.769 -1.056 -1.102 0.523 -1.629 0.636 RESID 111 (K): -4.497 -0.410 -0.378 -0.362 0.165 -0.681 RESID 112 (S): 0.600 -0.347 2.625 0.364 -1.310 -0.416 RESID 113 (K): 3.951 0.069 -0.648 -0.974 0.202 0.444 RESID 114 (D): -1.585 0.297 ----- -2.390 ----- 0.260 RESID 115 (P): ----- 0.038 0.714 0.427 1.902 ----- RESID 116 (N): -4.782 0.246 0.551 1.069 1.145 0.090 RESID 117 (D): -2.412 -0.231 ----- -2.050 ----- -0.325 RESID 118 (G): 2.008 ----- 0.815 -1.610 ----- -0.246 RESID 119 (T): -2.209 -0.120 3.366 -0.673 0.298 1.387 RESID 120 (E): 5.319 -0.681 -1.010 0.637 ----- 1.050 RESID 121 (Q): -0.968 0.161 -0.255 1.478 -1.624 -0.081 RESID 122 (A): -2.386 0.066 1.364 -0.188 -0.340 0.003 RESID 123 (L): -1.348 0.022 0.239 0.260 -0.918 -0.573 RESID 124 (L): 0.535 -0.116 0.405 0.122 0.143 0.710 RESID 125 (E): -0.851 -0.099 -2.908 0.007 3.529 0.190 RESID 126 (E): -0.308 0.454 1.343 0.415 -0.130 -0.466 RESID 127 (L): 0.591 -0.320 0.538 1.431 -0.250 0.203 RESID 128 (K): 0.535 -0.266 0.976 0.187 -0.247 0.781 RESID 129 (A): 0.571 0.073 1.997 -0.364 -0.954 0.163 RESID 130 (L): 1.457 -0.102 -0.735 -0.290 -0.899 -0.265 RESID 131 (D): 1.423 -0.276 -0.793 0.968 3.277 0.228 RESID 132 (G): -4.768 ----- 1.015 -0.442 ----- 0.200 RESID 133 (H): -0.812 -0.156 0.113 0.681 1.143 -0.166 RESID 134 (L): 1.114 0.246 -0.297 -1.553 1.038 -0.268 RESID 135 (K): 1.290 -1.110 -1.624 0.628 0.672 0.164 RESID 136 (V): -6.576 0.125 -0.916 -1.732 1.655 -1.377 RESID 137 (H): 1.879 -0.045 -3.699 -1.518 -2.705 0.641 RESID 138 (G): -4.628 ----- ----- 0.232 ----- -1.041 RESID 139 (P): ----- 0.273 -1.043 1.776 2.248 ----- RESID 140 (F): 1.686 0.545 -1.622 -2.285 -0.561 0.392 RESID 141 (I): -2.407 1.921 -0.111 2.206 -2.519 0.150 RESID 142 (A): -1.349 1.385 -0.363 -2.926 0.726 1.339 RESID 143 (G): 5.327 ----- -0.407 -0.068 ----- -0.763 RESID 144 (E): 3.387 -0.468 0.658 1.700 -1.643 0.211 RESID 145 (K): -0.479 -0.047 -0.079 -0.926 -0.428 -0.210 RESID 146 (I): 3.159 -0.521 -1.911 -0.582 1.878 -0.840 RESID 147 (T): -3.853 0.006 -0.185 0.063 ----- 1.825 RESID 148 (A): -2.895 1.070 -0.720 0.104 0.087 0.728 RESID 149 (V): 5.606 0.669 -0.341 1.327 -0.447 0.597 RESID 150 (D): -0.225 0.031 -0.406 0.689 ----- -0.604 RESID 151 (L): -3.659 0.036 -1.826 -0.967 -2.693 -0.190 RESID 152 (S): -4.245 -0.315 2.401 -0.936 -0.215 -0.339 RESID 153 (L): -3.108 -1.037 1.736 0.460 -0.228 0.803 RESID 154 (A): -1.998 -0.077 ----- 0.527 ----- 0.416 RESID 155 (P): ----- 0.067 0.330 0.644 2.419 ----- RESID 156 (K): -4.252 -0.498 -0.387 3.180 1.056 -1.021 RESID 157 (L): -3.153 0.491 -0.623 -0.817 -0.491 0.742 RESID 158 (Y): 0.690 0.416 -0.717 -0.304 0.261 0.193 RESID 159 (H): 0.149 1.278 -1.018 4.206 3.033 0.583 RESID 160 (L): -2.951 -0.004 3.609 -0.147 1.127 -0.997 RESID 161 (E): -0.487 -0.049 1.498 0.285 -0.216 0.645 RESID 162 (V): -0.273 -0.173 1.431 -0.517 1.313 0.958 RESID 163 (A): -1.286 0.119 1.137 0.592 -0.968 1.225 RESID 164 (L): -3.659 -0.146 2.326 0.937 -2.521 0.162 RESID 165 (G): 1.246 ----- -0.937 0.730 ----- -0.172 RESID 166 (H): -3.057 ----- -0.840 0.276 -0.143 -0.014 RESID 167 (F): -6.405 -0.419 0.646 0.559 -1.605 0.429 RESID 168 (K): -5.851 0.109 -0.489 -1.179 1.490 -0.842 RESID 169 (N): -2.153 -0.143 -0.462 -0.680 -1.020 -1.372 RESID 170 (W): -6.774 0.451 ----- 2.198 ----- -0.706 RESID 171 (P): ----- 0.369 ----- ----- ----- ----- RESID 172 (I): -1.290 0.278 ----- ----- ----- -0.495 RESID 173 (P): ----- -0.386 -0.430 1.905 -0.035 ----- RESID 174 (D): -1.250 -0.457 -1.842 -1.190 -0.149 -0.925 RESID 175 (N): -4.727 -0.104 0.921 -1.300 -1.394 -0.838 RESID 176 (L): 5.297 -0.270 0.459 -1.015 -2.462 -0.108 RESID 177 (T): -8.212 -0.404 0.844 -2.182 -0.102 -0.663 RESID 178 (H): 2.481 -0.216 1.023 -0.702 -1.108 1.386 RESID 179 (V): 3.725 -0.422 -0.615 0.666 -0.186 0.720 RESID 180 (L): -2.407 -0.129 1.284 0.054 -0.831 -0.209 RESID 181 (N): 0.786 -0.199 -1.672 0.443 0.572 -0.620 RESID 182 (Y): 0.483 -0.021 -1.097 -1.184 2.097 -0.152 RESID 183 (I): -3.112 0.965 0.452 0.400 -0.724 -0.218 RESID 184 (K): -1.155 -0.778 0.397 -0.492 -0.332 -0.882 RESID 185 (L): 0.313 0.426 0.995 -0.365 0.407 -0.174 RESID 186 (L): 1.146 -0.482 -5.523 -0.086 -0.099 0.430 RESID 187 (F): -5.753 0.070 0.996 -6.233 -4.125 0.074 RESID 188 (S): -0.410 -0.126 1.301 1.526 0.640 -0.357 RESID 189 (R): -0.871 -0.116 -2.556 -0.039 -0.176 -0.138 RESID 190 (E): -2.791 -0.113 -0.283 -0.470 -0.351 -0.022 RESID 191 (S): -1.964 -0.534 -0.591 -0.824 ----- -0.199 RESID 192 (F): 0.948 -1.220 -0.642 4.925 1.987 -0.653 RESID 193 (K): -1.305 -0.052 0.325 1.067 0.097 -0.079 RESID 194 (K): -2.497 -0.121 -0.123 -0.611 0.893 0.345 RESID 195 (T): -2.923 -0.288 -3.445 -1.066 0.526 -0.626 RESID 196 (R): -1.514 -0.588 -1.549 -2.091 -0.587 -0.709 RESID 197 (A): -1.553 -0.739 -0.155 -2.379 -1.094 -0.566 RESID 198 (A): -0.014 -0.277 0.318 0.110 -1.224 0.249 RESID 199 (E): 0.956 0.331 -0.472 2.056 -1.281 0.804 RESID 200 (E): -3.470 -0.122 -0.139 0.059 -1.063 0.513 RESID 201 (H): 4.040 0.106 1.120 -0.403 0.049 -0.190 RESID 202 (V): 4.073 0.360 ----- -0.518 0.020 0.037 RESID 203 (I): -0.893 0.990 1.031 1.258 -5.251 0.029 RESID 204 (A): -1.448 -0.539 1.033 0.533 -0.029 0.038 RESID 205 (G): -2.254 ----- 1.639 0.821 ----- -0.262 RESID 206 (W): -3.865 -0.125 ----- -0.620 ----- 0.015 RESID 208 (P): ----- ----- -1.538 -0.178 1.669 ----- RESID 209 (K): -0.304 0.181 ----- ----- ----- -0.290 RESID 210 (V): ----- -0.084 1.637 ----- ----- ----- RESID 211 (N): -1.138 ----- -0.223 -0.507 0.207 0.575 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 188 Average Difference: 0.410 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 212 Average Difference: 0.063 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 185 Average Difference: 0.126 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 195 Average Difference: 0.056 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 2.999 ppm Count: 159 Average Difference: 0.328 +/- 2.991 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 188 Average Difference: -0.067 +/- 0.642 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.207 -0.359 RESID 2 (A): C 173.222 173.222 175.479 -2.257 RESID 2 (A): CA 51.367 51.367 52.546 -1.179 RESID 2 (A): CB 17.444 17.444 18.795 -1.351 RESID 3 (L): N 122.319 122.319 115.083 7.236 RESID 3 (L): HA 4.444 4.444 5.094 -0.650 RESID 3 (L): C 175.857 175.857 174.998 0.859 RESID 3 (L): CA 55.803 55.803 53.682 2.121 RESID 3 (L): CB 42.463 42.463 45.481 -3.018 RESID 3 (L): H 8.213 8.213 8.294 -0.081 RESID 4 (E): N 122.191 122.191 118.129 4.062 RESID 4 (E): HA 5.388 5.388 5.071 0.317 RESID 4 (E): C 174.434 174.434 175.376 -0.942 RESID 4 (E): CA 54.926 54.926 54.629 0.297 RESID 4 (E): CB 33.875 33.875 33.676 0.199 RESID 4 (E): H 7.559 7.559 8.047 -0.488 RESID 5 (I): N 118.743 118.743 123.132 -4.389 RESID 5 (I): HA 5.698 5.698 4.346 1.352 RESID 5 (I): C 173.632 173.632 174.677 -1.045 RESID 5 (I): CA 57.956 57.956 60.545 -2.589 RESID 5 (I): CB 42.474 42.474 39.052 3.422 RESID 5 (I): H 8.926 8.926 8.436 0.490 RESID 6 (C): N 124.294 124.294 128.326 -4.032 RESID 6 (C): HA 5.635 5.635 5.009 0.626 RESID 6 (C): C 174.149 174.149 173.490 0.659 RESID 6 (C): CA 57.738 57.738 56.993 0.745 RESID 6 (C): CB 29.415 29.415 27.718 1.697 RESID 6 (C): H 9.212 9.212 8.665 0.547 RESID 7 (V): N 112.896 112.896 123.711 -10.815 RESID 7 (V): HA 5.021 5.021 4.654 0.367 RESID 7 (V): C 172.892 172.892 174.302 -1.410 RESID 7 (V): CA 58.150 58.150 58.944 -0.794 RESID 7 (V): CB 35.177 35.177 35.528 -0.351 RESID 7 (V): H 8.603 8.603 8.892 -0.289 RESID 8 (K): N 122.147 122.147 120.624 1.523 RESID 8 (K): HA 4.180 4.180 4.345 -0.165 RESID 8 (K): C 176.317 176.317 176.404 -0.087 RESID 8 (K): CA 57.123 57.123 57.645 -0.522 RESID 8 (K): CB 33.884 33.884 32.617 1.267 RESID 8 (K): H 7.056 7.056 8.533 -1.477 RESID 9 (A): N 131.173 131.173 125.071 6.102 RESID 9 (A): HA 4.375 4.375 4.784 -0.409 RESID 9 (A): C 176.185 176.185 176.870 -0.685 RESID 9 (A): CA 50.563 50.563 50.297 0.265 RESID 9 (A): CB 19.909 19.909 20.694 -0.785 RESID 9 (A): H 8.522 8.522 8.104 0.418 RESID 10 (A): N 123.972 123.972 122.208 1.764 RESID 10 (A): HA 3.816 3.816 4.322 -0.506 RESID 10 (A): C 175.228 175.228 177.371 -2.143 RESID 10 (A): CA 52.434 52.434 51.513 0.921 RESID 10 (A): CB 16.315 16.315 19.380 -3.065 RESID 10 (A): H 8.300 8.300 8.236 0.064 RESID 11 (V): N 126.998 126.998 124.849 2.149 RESID 11 (V): HA 4.015 4.015 3.773 0.242 RESID 11 (V): C 176.595 176.595 176.828 -0.233 RESID 11 (V): CA 65.137 65.137 64.254 0.883 RESID 11 (V): CB 30.902 30.902 31.195 -0.293 RESID 11 (V): H 8.891 8.891 8.900 -0.009 RESID 12 (G): N 115.319 115.319 114.676 0.643 RESID 12 (G): C 173.856 173.856 173.758 0.098 RESID 12 (G): CA 44.932 44.932 45.136 -0.204 RESID 12 (G): H 8.724 8.724 8.471 0.253 RESID 13 (A): N 122.777 122.777 122.559 0.218 RESID 13 (A): HA 4.606 4.606 4.603 0.003 RESID 13 (A): CA 50.275 50.275 50.272 0.003 RESID 13 (A): H 7.484 7.484 7.613 -0.129 RESID 14 (P): HA 4.210 4.210 4.459 -0.249 RESID 14 (P): C 175.142 175.142 175.422 -0.280 RESID 14 (P): CA 64.241 64.241 62.912 1.329 RESID 14 (P): CB 32.002 32.002 30.336 1.666 RESID 15 (N): N 113.015 113.015 116.382 -3.367 RESID 15 (N): HA 4.669 4.669 4.803 -0.134 RESID 15 (N): C 173.734 173.734 174.413 -0.679 RESID 15 (N): CA 52.463 52.463 53.379 -0.916 RESID 15 (N): CB 38.029 38.029 41.218 -3.189 RESID 15 (N): H 8.118 8.118 8.125 -0.007 RESID 16 (I): N 123.096 123.096 119.583 3.513 RESID 16 (I): HA 4.120 4.120 4.353 -0.233 RESID 16 (I): C 173.791 173.791 174.514 -0.723 RESID 16 (I): CA 59.097 59.097 59.862 -0.765 RESID 16 (I): CB 39.026 39.026 41.454 -2.428 RESID 16 (I): H 8.103 8.103 7.237 0.866 RESID 17 (L): N 127.361 127.361 120.770 6.591 RESID 17 (L): HA 3.671 3.671 4.526 -0.855 RESID 17 (L): C 174.960 174.960 176.749 -1.789 RESID 17 (L): CA 57.165 57.165 55.556 1.609 RESID 17 (L): CB 42.017 42.017 42.276 -0.259 RESID 17 (L): H 8.164 8.164 8.440 -0.276 RESID 18 (G): N 111.499 111.499 106.777 4.722 RESID 18 (G): C 171.844 171.844 173.672 -1.828 RESID 18 (G): CA 44.740 44.740 43.608 1.133 RESID 18 (G): H 7.777 7.777 7.991 -0.214 RESID 19 (D): N 111.392 111.392 119.844 -8.452 RESID 19 (D): HA 4.434 4.434 4.910 -0.476 RESID 19 (D): C 175.221 175.221 175.012 0.209 RESID 19 (D): CA 53.177 53.177 53.487 -0.310 RESID 19 (D): CB 43.313 43.313 39.907 3.406 RESID 19 (D): H 8.337 8.337 8.717 -0.380 RESID 20 (C): N 125.162 125.162 122.727 2.435 RESID 20 (C): HA 4.515 4.515 4.870 -0.355 RESID 20 (C): CA 58.197 58.197 55.260 2.937 RESID 20 (C): H 7.851 7.851 7.484 0.367 RESID 21 (P): HA 4.025 4.025 4.048 -0.023 RESID 21 (P): C 178.610 178.610 177.206 1.404 RESID 21 (P): CA 64.429 64.429 64.566 -0.137 RESID 21 (P): CB 31.806 31.806 31.746 0.060 RESID 22 (F): N 130.369 130.369 113.044 17.325 RESID 22 (F): HA 4.170 4.170 4.485 -0.315 RESID 22 (F): C 178.858 178.858 177.019 1.839 RESID 22 (F): CA 61.118 61.118 57.583 3.535 RESID 22 (F): CB 37.816 37.816 37.324 0.492 RESID 22 (F): H 9.171 9.171 7.252 1.919 RESID 23 (C): N 126.329 126.329 120.225 6.104 RESID 23 (C): HA 5.487 5.487 3.992 1.495 RESID 23 (C): C 177.495 177.495 176.445 1.050 RESID 23 (C): CA 64.160 64.160 62.153 2.007 RESID 23 (C): CB 29.302 29.302 26.619 2.683 RESID 23 (C): H 10.200 10.200 7.575 2.625 RESID 24 (Q): N 119.585 119.585 117.729 1.856 RESID 24 (Q): HA 4.694 4.694 4.010 0.684 RESID 24 (Q): C 180.149 180.149 178.299 1.850 RESID 24 (Q): CA 59.793 59.793 58.050 1.743 RESID 24 (Q): H 8.490 8.490 8.556 -0.066 RESID 25 (R): N 118.568 118.568 120.331 -1.763 RESID 25 (R): HA 4.289 4.289 4.028 0.261 RESID 25 (R): C 176.331 176.331 178.462 -2.131 RESID 25 (R): H 7.476 7.476 7.533 -0.057 RESID 26 (V): N 118.806 118.806 119.254 -0.448 RESID 26 (V): HA 3.658 3.658 3.638 0.020 RESID 26 (V): C 176.818 176.818 178.514 -1.696 RESID 26 (V): H 7.165 7.165 7.468 -0.303 RESID 27 (L): N 119.846 119.846 119.928 -0.082 RESID 27 (L): HA 3.688 3.688 3.707 -0.019 RESID 27 (L): C 178.651 178.651 178.768 -0.117 RESID 27 (L): H 8.147 8.147 7.196 0.951 RESID 28 (L): N 117.145 117.145 119.083 -1.938 RESID 28 (L): HA 3.681 3.681 3.726 -0.045 RESID 28 (L): C 178.526 178.526 179.261 -0.735 RESID 28 (L): H 9.178 9.178 8.117 1.061 RESID 29 (S): N 114.735 114.735 115.660 -0.925 RESID 29 (S): HA 3.757 3.757 4.092 -0.335 RESID 29 (S): C 174.586 174.586 176.942 -2.356 RESID 29 (S): H 7.258 7.258 7.657 -0.399 RESID 30 (L): N 120.722 120.722 122.142 -1.420 RESID 30 (L): HA 3.102 3.102 4.302 -1.200 RESID 30 (L): C 179.040 179.040 178.916 0.124 RESID 30 (L): H 7.821 7.821 7.534 0.287 RESID 31 (E): N 115.934 115.934 120.307 -4.373 RESID 31 (E): HA 4.937 4.937 4.135 0.802 RESID 31 (E): C 181.549 181.549 178.838 2.711 RESID 31 (E): CA 58.679 58.679 58.806 -0.127 RESID 31 (E): CB 29.437 29.437 29.347 0.090 RESID 31 (E): H 8.321 8.321 7.704 0.617 RESID 32 (E): N 118.896 118.896 118.563 0.333 RESID 32 (E): HA 3.933 3.933 4.190 -0.257 RESID 32 (E): C 178.135 178.135 177.953 0.182 RESID 32 (E): CA 58.963 58.963 58.307 0.656 RESID 32 (E): CB 28.669 28.669 29.729 -1.060 RESID 32 (E): H 8.709 8.709 7.849 0.860 RESID 33 (K): N 114.721 114.721 115.753 -1.032 RESID 33 (K): HA 4.072 4.072 4.305 -0.233 RESID 33 (K): C 174.459 174.459 176.223 -1.764 RESID 33 (K): CA 56.231 56.231 56.494 -0.263 RESID 33 (K): CB 33.877 33.877 33.003 0.874 RESID 33 (K): H 7.491 7.491 7.503 -0.012 RESID 34 (K): N 116.758 116.758 116.606 0.152 RESID 34 (K): HA 3.776 3.776 4.017 -0.241 RESID 34 (K): C 175.711 175.711 176.625 -0.914 RESID 34 (K): CA 56.894 56.894 57.247 -0.353 RESID 34 (K): CB 28.836 28.836 29.584 -0.748 RESID 34 (K): H 7.663 7.663 7.859 -0.196 RESID 35 (I): N 122.098 122.098 115.363 6.735 RESID 35 (I): HA 4.304 4.304 4.455 -0.151 RESID 35 (I): CA 58.622 58.622 58.362 0.260 RESID 35 (I): H 8.080 8.080 7.501 0.579 RESID 36 (P): HA 3.630 3.630 4.405 -0.775 RESID 36 (P): C 176.140 176.140 175.109 1.031 RESID 36 (P): CA 62.719 62.719 62.952 -0.233 RESID 36 (P): CB 32.369 32.369 32.019 0.350 RESID 37 (Y): N 116.131 116.131 116.464 -0.333 RESID 37 (Y): HA 5.330 5.330 5.292 0.038 RESID 37 (Y): C 173.387 173.387 174.218 -0.831 RESID 37 (Y): CA 55.470 55.470 55.616 -0.146 RESID 37 (Y): CB 41.591 41.591 41.323 0.268 RESID 37 (Y): H 7.800 7.800 7.493 0.307 RESID 38 (K): N 121.946 121.946 122.025 -0.079 RESID 38 (K): HA 4.431 4.431 4.775 -0.344 RESID 38 (K): C 174.738 174.738 175.807 -1.069 RESID 38 (K): CA 54.361 54.361 55.281 -0.920 RESID 38 (K): CB 34.923 34.923 34.608 0.316 RESID 38 (K): H 8.503 8.503 8.446 0.057 RESID 39 (S): N 120.077 120.077 121.194 -1.117 RESID 39 (S): HA 5.385 5.385 4.710 0.675 RESID 39 (S): C 173.918 173.918 174.292 -0.374 RESID 39 (S): CA 56.397 56.397 57.897 -1.500 RESID 39 (S): H 8.582 8.582 8.897 -0.315 RESID 40 (H): N 122.433 122.433 128.485 -6.052 RESID 40 (H): HA 4.869 4.869 4.822 0.047 RESID 40 (H): C 177.411 177.411 173.397 4.014 RESID 40 (H): CA 54.135 54.135 55.061 -0.926 RESID 40 (H): CB 31.834 31.834 32.409 -0.575 RESID 40 (H): H 9.181 9.181 8.960 0.221 RESID 41 (L): N 124.941 124.941 127.105 -2.164 RESID 41 (L): HA 4.212 4.212 4.781 -0.569 RESID 41 (L): C 176.019 176.019 176.409 -0.390 RESID 41 (L): CA 54.091 54.091 53.537 0.554 RESID 41 (L): CB 41.484 41.484 43.001 -1.517 RESID 41 (L): H 8.962 8.962 8.480 0.482 RESID 42 (I): N 125.196 125.196 125.898 -0.702 RESID 42 (I): HA 3.872 3.872 4.315 -0.443 RESID 42 (I): C 174.635 174.635 174.891 -0.256 RESID 42 (I): CA 57.216 57.216 60.670 -3.454 RESID 42 (I): CB 39.117 39.117 38.381 0.736 RESID 42 (I): H 9.004 9.004 8.924 0.080 RESID 43 (N): N 127.683 127.683 127.473 0.210 RESID 43 (N): HA 4.656 4.656 4.612 0.044 RESID 43 (N): C 176.253 176.253 175.599 0.654 RESID 43 (N): CA 50.962 50.962 52.939 -1.977 RESID 43 (N): CB 36.858 36.858 37.762 -0.904 RESID 43 (N): H 8.886 8.886 8.916 -0.030 RESID 44 (L): N 125.852 125.852 122.592 3.260 RESID 44 (L): HA 3.699 3.699 4.027 -0.329 RESID 44 (L): C 177.784 177.784 176.611 1.173 RESID 44 (L): CA 56.673 56.673 55.333 1.340 RESID 44 (L): CB 40.064 40.064 39.082 0.982 RESID 44 (L): H 8.334 8.334 7.992 0.342 RESID 45 (G): N 105.251 105.251 104.783 0.468 RESID 45 (G): C 173.363 173.363 174.420 -1.057 RESID 45 (G): CA 45.032 45.032 44.728 0.304 RESID 45 (G): H 8.057 8.057 8.433 -0.376 RESID 46 (D): N 122.673 122.673 120.362 2.311 RESID 46 (D): HA 4.514 4.514 4.592 -0.078 RESID 46 (D): C 173.785 173.785 175.573 -1.788 RESID 46 (D): CA 52.786 52.786 53.542 -0.756 RESID 46 (D): CB 39.985 39.985 40.413 -0.428 RESID 46 (D): H 7.352 7.352 7.867 -0.515 RESID 47 (K): N 123.186 123.186 124.579 -1.393 RESID 47 (K): HA 3.955 3.955 4.832 -0.877 RESID 47 (K): CA 55.241 55.241 53.529 1.712 RESID 47 (K): H 8.417 8.417 7.604 0.813 RESID 48 (P): HA 4.450 4.450 4.364 0.086 RESID 48 (P): C 177.591 177.591 177.567 0.024 RESID 48 (P): CA 61.590 61.590 62.302 -0.712 RESID 48 (P): CB 32.544 32.544 32.473 0.071 RESID 49 (Q): N 123.601 123.601 119.715 3.886 RESID 49 (Q): HA 3.692 3.692 4.060 -0.368 RESID 49 (Q): C 178.311 178.311 177.976 0.335 RESID 49 (Q): CA 59.294 59.294 59.346 -0.052 RESID 49 (Q): CB 27.497 27.497 28.064 -0.567 RESID 49 (Q): H 8.874 8.874 8.811 0.063 RESID 50 (W): N 114.994 114.994 120.003 -5.009 RESID 50 (W): HA 4.132 4.132 4.305 -0.173 RESID 50 (W): CA 58.508 58.508 59.686 -1.178 RESID 50 (W): CB 26.997 26.997 28.706 -1.708 RESID 50 (W): H 7.970 7.970 8.385 -0.415 RESID 51 (F): N 122.480 122.480 116.846 5.634 RESID 51 (F): HA 3.400 3.400 3.974 -0.574 RESID 51 (F): C 175.345 175.345 178.010 -2.665 RESID 51 (F): CA 59.355 59.355 58.470 0.885 RESID 51 (F): CB 38.476 38.476 37.926 0.550 RESID 51 (F): H 5.898 5.898 7.444 -1.546 RESID 52 (L): N 120.486 120.486 119.941 0.545 RESID 52 (L): HA 3.506 3.506 4.030 -0.524 RESID 52 (L): C 178.694 178.694 178.232 0.462 RESID 52 (L): CA 55.953 55.953 57.523 -1.570 RESID 52 (L): CB 40.775 40.775 41.740 -0.965 RESID 52 (L): H 7.023 7.023 7.762 -0.739 RESID 53 (E): N 115.068 115.068 118.843 -3.775 RESID 53 (E): HA 3.744 3.744 4.112 -0.368 RESID 53 (E): C 177.190 177.190 178.260 -1.070 RESID 53 (E): CA 58.228 58.228 58.606 -0.378 RESID 53 (E): CB 29.441 29.441 30.113 -0.672 RESID 53 (E): H 7.178 7.178 7.625 -0.447 RESID 54 (I): N 115.822 115.822 119.202 -3.380 RESID 54 (I): HA 3.991 3.991 3.758 0.233 RESID 54 (I): C 176.523 176.523 176.697 -0.174 RESID 54 (I): CA 55.349 55.349 62.904 -7.555 RESID 54 (I): CB 41.426 41.426 38.482 2.944 RESID 54 (I): H 6.613 6.613 7.321 -0.708 RESID 55 (S): N 113.054 113.054 113.684 -0.630 RESID 55 (S): HA 4.421 4.421 4.819 -0.398 RESID 55 (S): CA 53.131 53.131 54.513 -1.382 RESID 55 (S): H 7.349 7.349 7.701 -0.352 RESID 56 (P): HA 4.253 4.253 4.321 -0.068 RESID 56 (P): C 178.505 178.505 177.313 1.192 RESID 56 (P): CA 64.897 64.897 64.424 0.473 RESID 56 (P): CB 32.053 32.053 32.131 -0.078 RESID 57 (E): N 114.958 114.958 113.817 1.141 RESID 57 (E): HA 4.143 4.143 4.441 -0.298 RESID 57 (E): C 177.257 177.257 176.948 0.309 RESID 57 (E): CA 56.067 56.067 56.189 -0.122 RESID 57 (E): CB 29.651 29.651 30.252 -0.601 RESID 57 (E): H 8.398 8.398 7.873 0.525 RESID 58 (G): N 109.464 109.464 107.254 2.210 RESID 58 (G): C 173.105 173.105 173.756 -0.651 RESID 58 (G): CA 46.463 46.463 45.596 0.867 RESID 58 (G): H 8.425 8.425 7.965 0.460 RESID 59 (K): N 117.040 117.040 116.853 0.187 RESID 59 (K): HA 4.298 4.298 4.536 -0.238 RESID 59 (K): C 175.997 175.997 174.235 1.762 RESID 59 (K): CA 56.030 56.030 55.580 0.450 RESID 59 (K): CB 34.302 34.302 32.509 1.793 RESID 59 (K): H 6.747 6.747 7.344 -0.597 RESID 60 (V): N 109.975 109.975 115.233 -5.258 RESID 60 (V): HA 4.318 4.318 4.640 -0.322 RESID 60 (V): CA 58.159 58.159 57.729 0.430 RESID 60 (V): H 7.883 7.883 7.584 0.299 RESID 61 (P): HA 5.202 5.202 4.748 0.454 RESID 61 (P): C 175.919 175.919 175.858 0.061 RESID 61 (P): CA 61.583 61.583 62.757 -1.173 RESID 62 (V): N 113.035 113.035 120.527 -7.492 RESID 62 (V): HA 3.963 3.963 4.674 -0.711 RESID 62 (V): C 174.919 174.919 174.879 0.040 RESID 62 (V): CA 60.500 60.500 60.413 0.087 RESID 62 (V): CB 35.179 35.179 36.181 -1.002 RESID 62 (V): H 7.569 7.569 8.592 -1.023 RESID 63 (V): N 124.000 124.000 123.455 0.545 RESID 63 (V): HA 5.307 5.307 4.479 0.828 RESID 63 (V): C 172.715 172.715 174.761 -2.046 RESID 63 (V): CA 59.545 59.545 60.868 -1.323 RESID 63 (V): CB 35.907 35.907 32.612 3.295 RESID 63 (V): H 9.122 9.122 8.404 0.718 RESID 64 (K): N 130.388 130.388 128.888 1.500 RESID 64 (K): HA 4.067 4.067 3.912 0.155 RESID 64 (K): C 174.781 174.781 175.418 -0.637 RESID 64 (K): CA 54.922 54.922 54.818 0.104 RESID 64 (K): CB 30.886 30.886 31.826 -0.940 RESID 64 (K): H 8.208 8.208 8.413 -0.205 RESID 65 (I): N 128.922 128.922 128.276 0.646 RESID 65 (I): HA 4.019 4.019 3.943 0.076 RESID 65 (I): C 174.635 174.635 175.087 -0.452 RESID 65 (I): CA 59.785 59.785 60.774 -0.989 RESID 65 (I): CB 35.970 35.970 36.610 -0.640 RESID 65 (I): H 8.626 8.626 8.107 0.519 RESID 66 (D): N 127.369 127.369 127.939 -0.570 RESID 66 (D): C 174.467 174.467 175.191 -0.724 RESID 66 (D): CA 56.148 56.148 55.220 0.928 RESID 66 (D): CB 38.893 38.893 39.899 -1.006 RESID 66 (D): H 8.866 8.866 8.271 0.595 RESID 67 (D): N 113.944 113.944 112.383 1.561 RESID 67 (D): HA 4.070 4.070 3.966 0.104 RESID 67 (D): C 174.427 174.427 175.594 -1.167 RESID 67 (D): CA 55.156 55.156 55.568 -0.412 RESID 67 (D): CB 40.421 40.421 40.178 0.243 RESID 67 (D): H 8.434 8.434 8.601 -0.167 RESID 68 (K): N 119.956 119.956 120.069 -0.113 RESID 68 (K): HA 4.572 4.572 4.571 0.001 RESID 68 (K): C 174.040 174.040 175.747 -1.707 RESID 68 (K): CA 54.676 54.676 55.022 -0.346 RESID 68 (K): CB 35.489 35.489 32.656 2.833 RESID 68 (K): H 7.577 7.577 7.293 0.284 RESID 69 (W): N 122.853 122.853 125.567 -2.714 RESID 69 (W): HA 4.854 4.854 5.075 -0.221 RESID 69 (W): C 176.556 176.556 177.199 -0.643 RESID 69 (W): CA 56.882 56.882 57.168 -0.286 RESID 69 (W): CB 28.888 28.888 30.237 -1.349 RESID 69 (W): H 8.687 8.687 8.679 0.008 RESID 70 (V): N 127.990 127.990 123.475 4.515 RESID 70 (V): HA 4.129 4.129 4.403 -0.274 RESID 70 (V): C 173.745 173.745 174.119 -0.374 RESID 70 (V): CA 62.587 62.587 61.343 1.244 RESID 70 (V): CB 34.259 34.259 34.356 -0.097 RESID 70 (V): H 9.547 9.547 8.524 1.023 RESID 71 (A): N 129.558 129.558 128.921 0.637 RESID 71 (A): HA 4.967 4.967 4.540 0.427 RESID 71 (A): C 176.223 176.223 175.470 0.753 RESID 71 (A): CA 50.761 50.761 51.495 -0.734 RESID 71 (A): CB 21.705 21.705 19.706 1.999 RESID 71 (A): H 8.255 8.255 8.522 -0.267 RESID 72 (D): N 111.587 111.587 121.791 -10.204 RESID 72 (D): HA 4.074 4.074 4.909 -0.835 RESID 72 (D): C 177.047 177.047 176.387 0.660 RESID 72 (D): CA 56.238 56.238 53.583 2.655 RESID 72 (D): CB 40.919 40.919 43.836 -2.917 RESID 72 (D): H 7.976 7.976 7.948 0.028 RESID 73 (S): N 121.884 121.884 116.720 5.164 RESID 73 (S): HA 4.703 4.703 3.701 1.002 RESID 73 (S): C 174.737 174.737 175.043 -0.306 RESID 73 (S): CA 63.512 63.512 60.284 3.228 RESID 73 (S): CB 29.925 29.925 62.585 -32.660 RESID 73 (S): H 9.236 9.236 8.284 0.952 RESID 74 (D): N 120.812 120.812 119.687 1.125 RESID 74 (D): HA 4.228 4.228 4.534 -0.306 RESID 74 (D): C 178.633 178.633 177.728 0.905 RESID 74 (D): CA 57.903 57.903 56.290 1.613 RESID 74 (D): CB 40.768 40.768 40.898 -0.130 RESID 74 (D): H 8.115 8.115 8.210 -0.095 RESID 75 (V): N 122.478 122.478 115.451 7.027 RESID 75 (V): HA 3.542 3.542 4.263 -0.721 RESID 75 (V): C 179.590 179.590 177.251 2.339 RESID 75 (V): CA 65.454 65.454 64.336 1.118 RESID 75 (V): CB 29.243 29.243 33.012 -3.769 RESID 75 (V): H 7.368 7.368 7.453 -0.085 RESID 76 (I): N 118.682 118.682 117.838 0.844 RESID 76 (I): HA 3.090 3.090 3.825 -0.735 RESID 76 (I): C 177.629 177.629 176.269 1.360 RESID 76 (I): CA 65.986 65.986 64.431 1.554 RESID 76 (I): CB 38.893 38.893 37.295 1.597 RESID 76 (I): H 8.717 8.717 7.836 0.881 RESID 77 (V): N 112.358 112.358 119.033 -6.675 RESID 77 (V): HA 3.644 3.644 3.851 -0.207 RESID 77 (V): C 178.463 178.463 177.790 0.673 RESID 77 (V): CA 66.791 66.791 64.686 2.105 RESID 77 (V): CB 30.486 30.486 32.107 -1.621 RESID 77 (V): H 7.923 7.923 7.414 0.509 RESID 78 (G): N 108.147 108.147 107.660 0.487 RESID 78 (G): C 176.557 176.557 176.156 0.401 RESID 78 (G): CA 46.996 46.996 47.208 -0.212 RESID 78 (G): H 7.373 7.373 7.595 -0.222 RESID 79 (I): N 124.258 124.258 122.234 2.024 RESID 79 (I): HA 3.789 3.789 3.941 -0.152 RESID 79 (I): C 178.569 178.569 177.077 1.492 RESID 79 (I): CA 64.946 64.946 63.326 1.620 RESID 79 (I): H 7.900 7.900 7.927 -0.027 RESID 80 (L): N 117.638 117.638 121.670 -4.032 RESID 80 (L): HA 3.721 3.721 3.911 -0.190 RESID 80 (L): C 178.708 178.708 178.431 0.277 RESID 80 (L): CA 57.887 57.887 58.256 -0.369 RESID 80 (L): CB 41.708 41.708 41.644 0.064 RESID 80 (L): H 8.332 8.332 7.427 0.905 RESID 81 (E): N 117.844 117.844 117.187 0.657 RESID 81 (E): HA 3.630 3.630 3.957 -0.327 RESID 81 (E): C 177.263 177.263 179.476 -2.213 RESID 81 (E): CA 58.441 58.441 59.203 -0.762 RESID 81 (E): CB 29.607 29.607 28.909 0.698 RESID 81 (E): H 7.444 7.444 7.907 -0.463 RESID 82 (E): N 117.032 117.032 119.008 -1.976 RESID 82 (E): HA 3.860 3.860 4.119 -0.259 RESID 82 (E): C 178.850 178.850 177.531 1.319 RESID 82 (E): CA 58.686 58.686 58.471 0.215 RESID 82 (E): CB 29.866 29.866 29.515 0.351 RESID 82 (E): H 7.352 7.352 7.606 -0.254 RESID 83 (K): N 115.040 115.040 116.185 -1.145 RESID 83 (K): HA 4.012 4.012 4.395 -0.383 RESID 83 (K): C 176.701 176.701 176.127 0.574 RESID 83 (K): CA 57.068 57.068 55.899 1.169 RESID 83 (K): CB 33.157 33.157 32.761 0.396 RESID 83 (K): H 8.178 8.178 7.490 0.688 RESID 84 (N): N 115.812 115.812 120.020 -4.208 RESID 84 (N): HA 5.094 5.094 4.846 0.248 RESID 84 (N): CA 50.993 50.993 51.912 -0.919 RESID 84 (N): H 7.568 7.568 7.438 0.130 RESID 85 (P): HA 4.522 4.522 4.490 0.032 RESID 88 (P): HA 4.404 4.404 4.454 -0.050 RESID 88 (P): C 177.373 177.373 176.060 1.313 RESID 88 (P): CA 63.203 63.203 63.032 0.170 RESID 88 (P): CB 32.108 32.108 31.734 0.374 RESID 89 (L): N 122.635 122.635 125.078 -2.443 RESID 89 (L): HA 4.527 4.527 4.601 -0.074 RESID 89 (L): C 175.965 175.965 176.373 -0.408 RESID 89 (L): CA 53.265 53.265 53.834 -0.569 RESID 89 (L): CB 44.294 44.294 41.827 2.467 RESID 89 (L): H 9.718 9.718 8.159 1.559 RESID 90 (A): N 122.752 122.752 123.446 -0.694 RESID 90 (A): HA 4.026 4.026 4.358 -0.332 RESID 90 (A): C 177.874 177.874 177.379 0.495 RESID 90 (A): CA 53.715 53.715 52.260 1.455 RESID 90 (A): CB 18.560 18.560 17.598 0.962 RESID 90 (A): H 7.170 7.170 8.032 -0.862 RESID 91 (T): N 122.865 122.865 119.782 3.083 RESID 91 (T): HA 4.369 4.369 4.646 -0.277 RESID 91 (T): CA 61.192 61.192 59.356 1.836 RESID 91 (T): H 8.714 8.714 7.669 1.045 RESID 92 (P): HA 5.148 5.148 4.765 0.383 RESID 93 (P): HA 4.065 4.065 4.493 -0.428 RESID 93 (P): C 178.504 178.504 178.074 0.430 RESID 93 (P): CA 65.229 65.229 62.052 3.177 RESID 93 (P): CB 31.823 31.823 32.702 -0.879 RESID 94 (E): N 117.719 117.719 119.578 -1.859 RESID 94 (E): HA 3.924 3.924 3.841 0.083 RESID 94 (E): C 177.340 177.340 178.582 -1.242 RESID 94 (E): CA 58.483 58.483 59.169 -0.686 RESID 94 (E): CB 27.860 27.860 29.059 -1.199 RESID 94 (E): H 9.612 9.612 8.513 1.099 RESID 95 (F): N 117.543 117.543 116.570 0.973 RESID 95 (F): HA 4.948 4.948 4.116 0.832 RESID 95 (F): C 175.509 175.509 177.416 -1.907 RESID 95 (F): CA 54.683 54.683 60.145 -5.462 RESID 95 (F): CB 40.003 40.003 38.180 1.823 RESID 95 (F): H 7.890 7.890 7.675 0.215 RESID 96 (A): N 119.931 119.931 120.665 -0.734 RESID 96 (A): HA 3.799 3.799 4.115 -0.316 RESID 96 (A): C 178.386 178.386 178.778 -0.392 RESID 96 (A): CA 55.419 55.419 54.895 0.524 RESID 96 (A): CB 18.822 18.822 18.410 0.412 RESID 96 (A): H 7.194 7.194 7.992 -0.798 RESID 97 (S): N 109.667 109.667 115.018 -5.351 RESID 97 (S): HA 4.510 4.510 4.296 0.214 RESID 97 (S): C 175.082 175.082 176.738 -1.656 RESID 97 (S): CA 57.679 57.679 61.266 -3.587 RESID 97 (S): CB 63.729 63.729 62.541 1.188 RESID 97 (S): H 8.379 8.379 7.576 0.803 RESID 98 (V): N 126.440 126.440 123.493 2.947 RESID 98 (V): HA 3.441 3.441 3.718 -0.277 RESID 98 (V): C 176.681 176.681 178.461 -1.780 RESID 98 (V): CA 64.899 64.899 66.234 -1.335 RESID 98 (V): CB 30.148 30.148 31.240 -1.092 RESID 98 (V): H 7.190 7.190 7.557 -0.367 RESID 99 (G): N 113.063 113.063 107.693 5.370 RESID 99 (G): C 177.175 177.175 175.709 1.466 RESID 99 (G): CA 45.430 45.430 47.670 -2.240 RESID 99 (G): H 8.628 8.628 8.177 0.451 RESID 100 (S): N 116.309 116.309 115.919 0.390 RESID 100 (S): HA 3.964 3.964 4.401 -0.437 RESID 100 (S): C 176.123 176.123 175.671 0.452 RESID 100 (S): CA 61.835 61.835 60.857 0.978 RESID 100 (S): CB 63.268 63.268 62.614 0.655 RESID 100 (S): H 7.899 7.899 7.823 0.076 RESID 101 (K): N 119.823 119.823 120.661 -0.838 RESID 101 (K): HA 4.489 4.489 4.438 0.051 RESID 101 (K): C 178.306 178.306 178.394 -0.088 RESID 101 (K): CA 55.992 55.992 57.943 -1.951 RESID 101 (K): CB 31.858 31.858 33.710 -1.852 RESID 101 (K): H 9.026 9.026 7.545 1.481 RESID 102 (I): N 123.208 123.208 118.269 4.939 RESID 102 (I): HA 4.196 4.196 3.968 0.228 RESID 102 (I): C 176.462 176.462 177.359 -0.897 RESID 102 (I): CA 66.851 66.851 64.564 2.287 RESID 102 (I): H 7.902 7.902 7.559 0.343 RESID 103 (F): N 119.708 119.708 121.347 -1.639 RESID 103 (F): CA 63.818 63.818 63.441 0.377 RESID 103 (F): H 9.664 9.664 7.981 1.683 RESID 104 (P): HA 3.815 3.815 4.490 -0.675 RESID 104 (P): C 179.640 179.640 178.753 0.887 RESID 104 (P): CA 65.727 65.727 65.388 0.339 RESID 104 (P): CB 30.011 30.011 31.094 -1.083 RESID 105 (S): N 113.094 113.094 115.796 -2.702 RESID 105 (S): HA 4.097 4.097 4.147 -0.050 RESID 105 (S): C 176.990 176.990 176.353 0.637 RESID 105 (S): CA 62.385 62.385 61.469 0.916 RESID 105 (S): H 7.191 7.191 8.008 -0.817 RESID 106 (F): N 128.207 128.207 121.524 6.683 RESID 106 (F): HA 4.336 4.336 4.457 -0.121 RESID 106 (F): C 174.640 174.640 177.370 -2.730 RESID 106 (F): CA 59.637 59.637 60.178 -0.541 RESID 106 (F): CB 36.845 36.845 39.046 -2.201 RESID 106 (F): H 8.767 8.767 7.634 1.133 RESID 107 (V): N 122.668 122.668 118.085 4.583 RESID 107 (V): HA 1.926 1.926 3.340 -1.414 RESID 107 (V): C 177.013 177.013 177.519 -0.506 RESID 107 (V): CA 66.785 66.785 66.486 0.299 RESID 107 (V): CB 31.227 31.227 31.122 0.105 RESID 107 (V): H 7.656 7.656 7.530 0.126 RESID 108 (K): N 115.475 115.475 120.929 -5.454 RESID 108 (K): HA 3.670 3.670 3.908 -0.238 RESID 108 (K): C 179.042 179.042 178.974 0.068 RESID 108 (K): CA 59.396 59.396 59.515 -0.119 RESID 108 (K): CB 32.539 32.539 32.068 0.471 RESID 108 (K): H 7.124 7.124 7.420 -0.296 RESID 109 (F): N 118.134 118.134 117.106 1.028 RESID 109 (F): HA 4.685 4.685 4.361 0.324 RESID 109 (F): C 177.169 177.169 178.093 -0.924 RESID 109 (F): CA 57.809 57.809 60.669 -2.860 RESID 109 (F): CB 39.427 39.427 38.700 0.727 RESID 109 (F): H 7.239 7.239 7.739 -0.500 RESID 110 (L): N 121.378 121.378 121.739 -0.361 RESID 110 (L): HA 2.948 2.948 4.238 -1.290 RESID 110 (L): C 176.756 176.756 178.132 -1.376 RESID 110 (L): CA 57.958 57.958 58.165 -0.207 RESID 110 (L): CB 40.379 40.379 41.867 -1.488 RESID 110 (L): H 8.673 8.673 8.141 0.532 RESID 111 (K): N 111.191 111.191 117.090 -5.899 RESID 111 (K): HA 3.684 3.684 4.358 -0.674 RESID 111 (K): C 175.985 175.985 177.137 -1.152 RESID 111 (K): CA 57.117 57.117 57.847 -0.730 RESID 111 (K): CB 33.039 33.039 32.995 0.044 RESID 111 (K): H 7.099 7.099 7.959 -0.860 RESID 112 (S): N 114.765 114.765 114.069 0.696 RESID 112 (S): HA 4.018 4.018 4.512 -0.494 RESID 112 (S): C 176.588 176.588 174.343 2.245 RESID 112 (S): CA 58.864 58.864 58.512 0.352 RESID 112 (S): CB 62.564 62.564 63.743 -1.179 RESID 112 (S): H 6.943 6.943 7.668 -0.725 RESID 113 (K): N 128.239 128.239 125.206 3.033 RESID 113 (K): HA 4.578 4.578 4.711 -0.133 RESID 113 (K): C 175.235 175.235 175.742 -0.507 RESID 113 (K): CA 54.420 54.420 54.956 -0.536 RESID 113 (K): CB 32.703 32.703 32.159 0.544 RESID 113 (K): H 8.918 8.918 8.711 0.207 RESID 114 (D): N 120.988 120.988 122.448 -1.460 RESID 114 (D): HA 5.075 5.075 4.791 0.284 RESID 114 (D): CA 50.164 50.164 52.839 -2.675 RESID 114 (D): H 7.975 7.975 7.881 0.094 RESID 115 (P): HA 4.462 4.462 4.378 0.084 RESID 115 (P): C 177.103 177.103 175.739 1.364 RESID 115 (P): CA 63.487 63.487 62.925 0.562 RESID 115 (P): CB 32.451 32.451 30.375 2.076 RESID 116 (N): N 115.697 115.697 120.317 -4.620 RESID 116 (N): HA 4.930 4.930 4.751 0.179 RESID 116 (N): C 175.666 175.666 174.406 1.260 RESID 116 (N): CA 52.966 52.966 53.154 -0.188 RESID 116 (N): CB 39.101 39.101 39.258 -0.157 RESID 116 (N): H 8.319 8.319 7.936 0.383 RESID 117 (D): N 118.852 118.852 123.532 -4.680 RESID 117 (D): HA 4.291 4.291 4.694 -0.403 RESID 117 (D): CA 54.398 54.398 55.050 -0.652 RESID 117 (D): H 7.623 7.623 7.902 -0.279 RESID 118 (G): N 108.732 108.732 107.738 0.994 RESID 118 (G): C 176.672 176.672 174.854 1.818 RESID 118 (G): CA 45.699 45.699 46.780 -1.081 RESID 118 (G): H 8.589 8.589 8.719 -0.130 RESID 119 (T): N 116.328 116.328 110.372 5.956 RESID 119 (T): HA 3.826 3.826 4.140 -0.314 RESID 119 (T): C 179.237 179.237 175.284 3.953 RESID 119 (T): CA 65.725 65.725 62.444 3.281 RESID 119 (T): CB 69.060 69.060 69.397 -0.337 RESID 119 (T): H 8.827 8.827 7.439 1.388 RESID 120 (E): N 127.137 127.137 121.395 5.742 RESID 120 (E): HA 2.222 2.222 3.246 -1.024 RESID 120 (E): C 177.416 177.416 178.034 -0.618 RESID 120 (E): CA 59.576 59.576 58.453 1.123 RESID 120 (E): H 8.719 8.719 8.060 0.659 RESID 121 (Q): N 117.420 117.420 117.492 -0.072 RESID 121 (Q): HA 4.233 4.233 4.047 0.186 RESID 121 (Q): C 178.081 178.081 176.886 1.195 RESID 121 (Q): CA 59.728 59.728 56.265 3.463 RESID 121 (Q): CB 27.025 27.025 28.235 -1.210 RESID 121 (Q): H 7.778 7.778 7.641 0.137 RESID 122 (A): N 121.070 121.070 123.123 -2.053 RESID 122 (A): HA 4.063 4.063 4.048 0.015 RESID 122 (A): C 180.410 180.410 178.392 2.018 RESID 122 (A): CA 55.013 55.013 54.618 0.395 RESID 122 (A): CB 18.039 18.039 18.494 -0.455 RESID 122 (A): H 7.773 7.773 7.285 0.488 RESID 123 (L): N 118.605 118.605 119.153 -0.548 RESID 123 (L): HA 4.067 4.067 3.872 0.195 RESID 123 (L): C 178.651 178.651 178.748 -0.097 RESID 123 (L): CA 57.624 57.624 57.287 0.337 RESID 123 (L): CB 40.392 40.392 41.128 -0.736 RESID 123 (L): H 7.185 7.185 7.233 -0.048 RESID 124 (L): N 120.280 120.280 119.357 0.923 RESID 124 (L): HA 3.960 3.960 4.128 -0.168 RESID 124 (L): C 179.228 179.228 178.772 0.456 RESID 124 (L): CA 58.625 58.625 58.208 0.417 RESID 124 (L): CB 41.753 41.753 41.751 0.002 RESID 124 (L): H 8.513 8.513 7.613 0.900 RESID 125 (E): N 118.247 118.247 117.927 0.320 RESID 125 (E): HA 3.941 3.941 4.109 -0.168 RESID 125 (E): C 176.250 176.250 179.248 -2.998 RESID 125 (E): CA 59.513 59.513 59.285 0.228 RESID 125 (E): CB 32.896 32.896 29.276 3.620 RESID 125 (E): H 8.398 8.398 7.627 0.771 RESID 126 (E): N 118.526 118.526 119.804 -1.278 RESID 126 (E): HA 4.661 4.661 4.225 0.436 RESID 126 (E): C 180.722 180.722 179.375 1.347 RESID 126 (E): CA 58.824 58.824 58.705 0.119 RESID 126 (E): CB 29.540 29.540 29.777 -0.237 RESID 126 (E): H 7.480 7.480 8.204 -0.724 RESID 127 (L): N 121.843 121.843 119.176 2.667 RESID 127 (L): HA 3.979 3.979 4.207 -0.228 RESID 127 (L): C 178.723 178.723 178.467 0.256 RESID 127 (L): CA 58.141 58.141 57.015 1.126 RESID 127 (L): CB 42.060 42.060 41.590 0.470 RESID 127 (L): H 8.580 8.580 8.572 0.008 RESID 128 (K): N 121.130 121.130 120.407 0.723 RESID 128 (K): HA 3.805 3.805 3.971 -0.166 RESID 128 (K): C 179.386 179.386 178.334 1.052 RESID 128 (K): CA 59.767 59.767 59.951 -0.184 RESID 128 (K): CB 32.086 32.086 32.222 -0.136 RESID 128 (K): H 9.034 9.034 7.729 1.305 RESID 129 (A): N 123.054 123.054 121.915 1.139 RESID 129 (A): HA 4.168 4.168 4.219 -0.051 RESID 129 (A): C 181.182 181.182 179.763 1.419 RESID 129 (A): CA 54.822 54.822 54.986 -0.164 RESID 129 (A): CB 17.462 17.462 18.170 -0.708 RESID 129 (A): H 7.878 7.878 7.527 0.351 RESID 130 (L): N 121.009 121.009 119.790 1.219 RESID 130 (L): HA 3.984 3.984 4.143 -0.159 RESID 130 (L): C 177.426 177.426 178.602 -1.176 RESID 130 (L): CA 57.653 57.653 58.547 -0.894 RESID 130 (L): CB 40.935 40.935 42.067 -1.132 RESID 130 (L): H 7.564 7.564 7.646 -0.082 RESID 131 (D): N 120.652 120.652 118.718 1.934 RESID 131 (D): HA 4.144 4.144 4.547 -0.403 RESID 131 (D): C 177.697 177.697 178.512 -0.815 RESID 131 (D): CA 59.192 59.192 58.012 1.180 RESID 131 (D): CB 44.040 44.040 41.025 3.015 RESID 131 (D): H 8.426 8.426 8.429 -0.003 RESID 132 (G): N 102.718 102.718 107.259 -4.541 RESID 132 (G): C 176.694 176.694 176.237 0.457 RESID 132 (G): CA 46.864 46.864 46.852 0.012 RESID 132 (G): H 8.349 8.349 8.126 0.223 RESID 133 (H): N 122.295 122.295 119.927 2.368 RESID 133 (H): HA 4.125 4.125 4.524 -0.399 RESID 133 (H): C 177.935 177.935 176.897 1.038 RESID 133 (H): CA 60.850 60.850 59.889 0.961 RESID 133 (H): CB 31.196 31.196 30.124 1.072 RESID 133 (H): H 7.856 7.856 8.070 -0.214 RESID 134 (L): N 119.514 119.514 120.010 -0.496 RESID 134 (L): HA 4.213 4.213 4.044 0.169 RESID 134 (L): C 178.328 178.328 178.018 0.310 RESID 134 (L): CA 56.394 56.394 57.181 -0.787 RESID 134 (L): CB 43.012 43.012 41.337 1.675 RESID 134 (L): H 8.257 8.257 7.915 0.342 RESID 135 (K): N 119.999 119.999 117.128 2.871 RESID 135 (K): HA 2.763 2.763 4.073 -1.310 RESID 135 (K): C 176.746 176.746 178.432 -1.686 RESID 135 (K): CA 59.281 59.281 59.060 0.221 RESID 135 (K): CB 32.223 32.223 32.349 -0.126 RESID 135 (K): H 7.679 7.679 7.757 -0.078 RESID 136 (V): N 112.493 112.493 112.305 0.188 RESID 136 (V): HA 3.730 3.730 3.886 -0.156 RESID 136 (V): C 176.418 176.418 176.662 -0.244 RESID 136 (V): CA 62.940 62.940 64.077 -1.137 RESID 136 (V): CB 33.427 33.427 31.683 1.744 RESID 136 (V): H 6.428 6.428 7.591 -1.163 RESID 137 (H): N 117.159 117.159 118.359 -1.200 RESID 137 (H): HA 4.490 4.490 4.766 -0.276 RESID 137 (H): C 172.863 172.863 175.982 -3.119 RESID 137 (H): CA 55.224 55.224 57.411 -2.187 RESID 137 (H): CB 29.640 29.640 32.594 -2.954 RESID 137 (H): H 8.040 8.040 8.132 -0.092 RESID 138 (G): N 104.231 104.231 108.253 -4.022 RESID 138 (G): CA 44.931 44.931 44.953 -0.022 RESID 138 (G): H 7.314 7.314 8.430 -1.116 RESID 139 (P): HA 4.655 4.655 4.350 0.305 RESID 139 (P): C 175.688 175.688 176.456 -0.768 RESID 139 (P): CA 64.247 64.247 62.545 1.702 RESID 139 (P): CB 34.522 34.522 32.258 2.264 RESID 140 (F): N 117.517 117.517 116.401 1.116 RESID 140 (F): HA 5.063 5.063 4.326 0.737 RESID 140 (F): C 176.165 176.165 177.644 -1.479 RESID 140 (F): CA 56.863 56.863 59.541 -2.678 RESID 140 (F): CB 38.670 38.670 39.180 -0.510 RESID 140 (F): H 8.326 8.326 8.210 0.116 RESID 141 (I): N 119.485 119.485 122.755 -3.270 RESID 141 (I): HA 5.563 5.563 3.518 2.045 RESID 141 (I): C 176.113 176.113 175.482 0.631 RESID 141 (I): CA 66.078 66.078 62.290 3.788 RESID 141 (I): CB 35.729 35.729 38.061 -2.332 RESID 141 (I): H 9.250 9.250 8.911 0.339 RESID 142 (A): N 117.432 117.432 119.702 -2.270 RESID 142 (A): HA 4.269 4.269 3.896 0.373 RESID 142 (A): C 177.145 177.145 177.598 -0.453 RESID 142 (A): CA 49.064 49.064 52.627 -3.563 RESID 142 (A): CB 19.320 19.320 19.360 -0.040 RESID 142 (A): H 9.176 9.176 7.741 1.435 RESID 143 (G): N 111.518 111.518 104.559 6.959 RESID 143 (G): C 173.768 173.768 174.442 -0.674 RESID 143 (G): CA 45.621 45.621 45.156 0.465 RESID 143 (G): H 7.535 7.535 7.892 -0.357 RESID 144 (E): N 121.721 121.721 119.368 2.353 RESID 144 (E): HA 3.996 3.996 4.517 -0.521 RESID 144 (E): C 176.140 176.140 175.872 0.268 RESID 144 (E): CA 58.355 58.355 56.933 1.422 RESID 144 (E): CB 30.601 30.601 32.736 -2.135 RESID 144 (E): H 8.597 8.597 8.609 -0.012 RESID 145 (K): N 116.857 116.857 117.190 -0.333 RESID 145 (K): HA 4.564 4.564 4.812 -0.248 RESID 145 (K): C 174.738 174.738 174.661 0.077 RESID 145 (K): CA 53.925 53.925 55.289 -1.364 RESID 145 (K): CB 34.238 34.238 34.567 -0.329 RESID 145 (K): H 7.804 7.804 7.699 0.105 RESID 146 (I): N 124.311 124.311 121.508 2.803 RESID 146 (I): HA 3.373 3.373 4.139 -0.766 RESID 146 (I): C 173.792 173.792 175.357 -1.565 RESID 146 (I): CA 60.869 60.869 61.343 -0.474 RESID 146 (I): CB 38.255 38.255 35.370 2.885 RESID 146 (I): H 7.642 7.642 8.430 -0.788 RESID 147 (T): N 115.527 115.527 119.742 -4.215 RESID 147 (T): HA 4.527 4.527 4.662 -0.135 RESID 147 (T): C 174.412 174.412 174.799 -0.387 RESID 147 (T): CA 60.360 60.360 59.828 0.532 RESID 147 (T): H 9.269 9.269 8.392 0.877 RESID 148 (A): N 122.973 122.973 123.412 -0.439 RESID 148 (A): HA 5.150 5.150 4.023 1.127 RESID 148 (A): C 178.112 178.112 179.379 -1.267 RESID 148 (A): CA 55.486 55.486 55.441 0.045 RESID 148 (A): CB 18.679 18.679 18.328 0.351 RESID 148 (A): H 9.437 9.437 8.690 0.747 RESID 149 (V): N 118.259 118.259 118.018 0.241 RESID 149 (V): HA 4.539 4.539 3.580 0.959 RESID 149 (V): C 176.894 176.894 177.705 -0.811 RESID 149 (V): CA 65.622 65.622 66.424 -0.802 RESID 149 (V): CB 31.234 31.234 31.588 -0.354 RESID 149 (V): H 8.323 8.323 8.255 0.068 RESID 150 (D): N 120.174 120.174 120.212 -0.038 RESID 150 (D): HA 4.679 4.679 4.691 -0.012 RESID 150 (D): C 177.676 177.676 179.137 -1.461 RESID 150 (D): CA 57.495 57.495 57.782 -0.287 RESID 150 (D): H 7.439 7.439 7.796 -0.357 RESID 151 (L): N 114.948 114.948 119.468 -4.520 RESID 151 (L): HA 4.034 4.034 4.004 0.030 RESID 151 (L): C 176.209 176.209 178.656 -2.447 RESID 151 (L): CA 56.065 56.065 57.804 -1.740 RESID 151 (L): CB 38.974 38.974 41.760 -2.786 RESID 151 (L): H 7.155 7.155 8.027 -0.872 RESID 152 (S): N 108.625 108.625 113.374 -4.749 RESID 152 (S): HA 4.075 4.075 4.325 -0.250 RESID 152 (S): C 177.938 177.938 175.600 2.338 RESID 152 (S): CA 59.097 59.097 61.716 -2.619 RESID 152 (S): CB 63.736 63.736 63.630 0.106 RESID 152 (S): H 7.483 7.483 7.630 -0.147 RESID 153 (L): N 119.508 119.508 120.457 -0.949 RESID 153 (L): HA 3.650 3.650 4.640 -0.990 RESID 153 (L): C 179.297 179.297 178.493 0.804 RESID 153 (L): CA 57.196 57.196 56.809 0.387 RESID 153 (L): CB 42.440 42.440 42.351 0.089 RESID 153 (L): H 8.230 8.230 7.618 0.612 RESID 154 (A): N 120.719 120.719 122.276 -1.557 RESID 154 (A): HA 4.195 4.195 4.409 -0.214 RESID 154 (A): CA 57.740 57.740 57.185 0.555 RESID 154 (A): H 8.794 8.794 8.407 0.387 RESID 155 (P): HA 4.404 4.404 4.423 -0.019 RESID 155 (P): C 178.910 178.910 178.695 0.215 RESID 155 (P): CA 66.174 66.174 65.380 0.794 RESID 155 (P): CB 33.708 33.708 31.345 2.363 RESID 156 (K): N 113.941 113.941 118.873 -4.932 RESID 156 (K): HA 3.796 3.796 4.211 -0.415 RESID 156 (K): C 178.308 178.308 178.592 -0.284 RESID 156 (K): CA 60.006 60.006 57.477 2.529 RESID 156 (K): CB 33.227 33.227 31.446 1.781 RESID 156 (K): H 6.614 6.614 7.657 -1.043 RESID 157 (L): N 118.447 118.447 121.229 -2.782 RESID 157 (L): HA 4.158 4.158 3.858 0.300 RESID 157 (L): C 177.812 177.812 178.536 -0.724 RESID 157 (L): CA 57.313 57.313 58.292 -0.980 RESID 157 (L): CB 41.238 41.238 41.775 -0.537 RESID 157 (L): H 8.666 8.666 7.926 0.740 RESID 158 (Y): N 120.992 120.992 119.824 1.168 RESID 158 (Y): HA 4.526 4.526 3.997 0.529 RESID 158 (Y): C 176.573 176.573 177.650 -1.077 RESID 158 (Y): CA 60.699 60.699 62.208 -1.509 RESID 158 (Y): CB 38.360 38.360 38.396 -0.036 RESID 158 (Y): H 8.222 8.222 8.151 0.071 RESID 159 (H): N 117.511 117.511 116.811 0.700 RESID 159 (H): HA 4.961 4.961 4.101 0.860 RESID 159 (H): C 176.233 176.233 177.804 -1.571 RESID 159 (H): CA 62.362 62.362 59.454 2.908 RESID 159 (H): CB 33.064 33.064 29.991 3.073 RESID 159 (H): H 7.894 7.894 7.758 0.136 RESID 160 (L): N 118.595 118.595 120.706 -2.111 RESID 160 (L): HA 3.924 3.924 3.798 0.126 RESID 160 (L): C 181.631 181.631 178.558 3.073 RESID 160 (L): CA 58.364 58.364 57.499 0.865 RESID 160 (L): CB 42.742 42.742 40.849 1.893 RESID 160 (L): H 7.473 7.473 8.332 -0.859 RESID 161 (E): N 118.293 118.293 118.301 -0.008 RESID 161 (E): HA 3.939 3.939 3.924 0.015 RESID 161 (E): C 180.563 180.563 179.541 1.022 RESID 161 (E): CA 59.923 59.923 59.546 0.377 RESID 161 (E): CB 29.495 29.495 29.645 -0.150 RESID 161 (E): H 8.316 8.316 7.913 0.403 RESID 162 (V): N 119.129 119.129 114.571 4.558 RESID 162 (V): HA 3.513 3.513 3.872 -0.359 RESID 162 (V): C 179.398 179.398 177.226 2.172 RESID 162 (V): CA 65.808 65.808 65.441 0.367 RESID 162 (V): CB 32.958 32.958 31.407 1.551 RESID 162 (V): H 8.397 8.397 7.351 1.046 RESID 163 (A): N 120.742 120.742 122.676 -1.934 RESID 163 (A): HA 4.206 4.206 4.187 0.019 RESID 163 (A): C 180.515 180.515 179.340 1.175 RESID 163 (A): CA 55.827 55.827 54.773 1.054 RESID 163 (A): CB 17.682 17.682 18.859 -1.177 RESID 163 (A): H 9.277 9.277 7.298 1.979 RESID 164 (L): N 115.458 115.458 119.171 -3.713 RESID 164 (L): HA 4.109 4.109 4.302 -0.193 RESID 164 (L): C 181.204 181.204 178.803 2.401 RESID 164 (L): CA 58.640 58.640 57.797 0.843 RESID 164 (L): CB 39.383 39.383 41.514 -2.131 RESID 164 (L): H 8.525 8.525 8.553 -0.028 RESID 165 (G): N 107.554 107.554 106.180 1.374 RESID 165 (G): C 174.685 174.685 175.278 -0.593 RESID 165 (G): CA 47.944 47.944 47.019 0.925 RESID 165 (G): H 7.708 7.708 7.766 -0.058 RESID 166 (H): N 117.417 117.417 120.008 -2.591 RESID 166 (H): C 176.322 176.322 176.705 -0.383 RESID 166 (H): CA 59.279 59.279 58.639 0.640 RESID 166 (H): CB 30.116 30.116 30.068 0.048 RESID 166 (H): H 7.736 7.736 7.527 0.209 RESID 167 (F): N 112.250 112.250 119.093 -6.843 RESID 167 (F): HA 4.102 4.102 4.484 -0.382 RESID 167 (F): C 176.903 176.903 174.903 2.000 RESID 167 (F): CA 61.180 61.180 60.246 0.934 RESID 167 (F): CB 38.985 38.985 40.889 -1.904 RESID 167 (F): H 8.760 8.760 8.326 0.434 RESID 168 (K): N 113.086 113.086 118.793 -5.707 RESID 168 (K): HA 4.519 4.519 4.254 0.265 RESID 168 (K): C 174.898 174.898 174.499 0.399 RESID 168 (K): CA 54.591 54.591 55.651 -1.060 RESID 168 (K): CB 33.979 33.979 32.670 1.308 RESID 168 (K): H 7.000 7.000 7.892 -0.892 RESID 169 (N): N 117.959 117.959 121.964 -4.005 RESID 169 (N): HA 4.655 4.655 4.764 -0.109 RESID 169 (N): C 173.795 173.795 174.895 -1.100 RESID 169 (N): CA 54.057 54.057 54.135 -0.078 RESID 169 (N): CB 37.434 37.434 38.590 -1.155 RESID 169 (N): H 7.102 7.102 8.270 -1.168 RESID 170 (W): N 121.790 121.790 130.080 -8.290 RESID 170 (W): HA 5.407 5.407 4.981 0.426 RESID 170 (W): CA 56.113 56.113 54.233 1.880 RESID 170 (W): H 7.586 7.586 8.195 -0.609 RESID 171 (P): HA 4.836 4.836 4.369 0.467 RESID 172 (I): N 119.720 119.720 121.732 -2.012 RESID 172 (I): HA 4.198 4.198 3.584 0.614 RESID 172 (I): H 7.789 7.789 8.123 -0.334 RESID 173 (P): HA 4.047 4.047 4.457 -0.410 RESID 173 (P): C 176.498 176.498 177.311 -0.813 RESID 173 (P): CA 63.599 63.599 62.031 1.568 RESID 173 (P): CB 32.556 32.556 32.650 -0.094 RESID 174 (D): N 119.281 119.281 120.283 -1.002 RESID 174 (D): HA 3.941 3.941 4.351 -0.410 RESID 174 (D): C 175.920 175.920 177.426 -1.506 RESID 174 (D): CA 55.465 55.465 57.026 -1.561 RESID 174 (D): CB 40.391 40.391 40.446 -0.055 RESID 174 (D): H 7.762 7.762 8.712 -0.950 RESID 175 (N): N 112.280 112.280 115.955 -3.675 RESID 175 (N): HA 4.434 4.434 4.584 -0.150 RESID 175 (N): C 176.651 176.651 175.693 0.958 RESID 175 (N): CA 53.285 53.285 54.123 -0.838 RESID 175 (N): CB 36.894 36.894 38.448 -1.554 RESID 175 (N): H 7.679 7.679 8.412 -0.733 RESID 176 (L): N 125.607 125.607 120.272 5.335 RESID 176 (L): HA 4.540 4.540 4.708 -0.168 RESID 176 (L): C 176.867 176.867 176.589 0.278 RESID 176 (L): CA 52.495 52.495 53.431 -0.936 RESID 176 (L): CB 38.112 38.112 40.916 -2.804 RESID 176 (L): H 7.607 7.607 7.571 0.036 RESID 177 (T): N 110.739 110.739 117.744 -7.005 RESID 177 (T): HA 3.445 3.445 3.988 -0.543 RESID 177 (T): C 176.685 176.685 176.019 0.666 RESID 177 (T): CA 65.191 65.191 66.523 -1.332 RESID 177 (T): CB 68.505 68.505 68.719 -0.214 RESID 177 (T): H 7.488 7.488 8.392 -0.904 RESID 178 (H): N 122.244 122.244 121.890 0.354 RESID 178 (H): HA 4.171 4.171 4.187 -0.016 RESID 178 (H): C 178.859 178.859 176.975 1.884 RESID 178 (H): CA 59.568 59.568 59.671 -0.103 RESID 178 (H): CB 28.247 28.247 29.276 -1.029 RESID 178 (H): H 9.053 9.053 8.718 0.335 RESID 179 (V): N 123.441 123.441 119.087 4.354 RESID 179 (V): HA 3.423 3.423 3.247 0.176 RESID 179 (V): C 176.945 176.945 177.872 -0.927 RESID 179 (V): CA 66.972 66.972 65.639 1.333 RESID 179 (V): CB 31.530 31.530 31.433 0.097 RESID 179 (V): H 8.326 8.326 7.294 1.032 RESID 180 (L): N 118.738 118.738 120.974 -2.236 RESID 180 (L): HA 3.832 3.832 3.872 -0.040 RESID 180 (L): C 179.703 179.703 178.475 1.228 RESID 180 (L): CA 58.392 58.392 58.521 -0.129 RESID 180 (L): CB 40.831 40.831 41.771 -0.940 RESID 180 (L): H 8.101 8.101 8.133 -0.032 RESID 181 (N): N 118.392 118.392 117.231 1.161 RESID 181 (N): HA 4.211 4.211 4.426 -0.215 RESID 181 (N): C 176.060 176.060 177.838 -1.778 RESID 181 (N): CA 56.132 56.132 56.238 -0.106 RESID 181 (N): CB 38.629 38.629 38.532 0.097 RESID 181 (N): H 7.792 7.792 7.928 -0.136 RESID 182 (Y): N 123.053 123.053 122.554 0.499 RESID 182 (Y): HA 4.108 4.108 4.337 -0.229 RESID 182 (Y): C 176.505 176.505 177.826 -1.321 RESID 182 (Y): CA 60.637 60.637 62.178 -1.541 RESID 182 (Y): CB 40.559 40.559 38.595 1.964 RESID 182 (Y): H 7.791 7.791 8.426 -0.635 RESID 183 (I): N 115.660 115.660 117.963 -2.303 RESID 183 (I): HA 4.360 4.360 3.539 0.821 RESID 183 (I): C 178.560 178.560 177.750 0.810 RESID 183 (I): CA 65.564 65.564 64.720 0.844 RESID 183 (I): CB 37.001 37.001 37.811 -0.810 RESID 183 (I): H 8.047 8.047 8.127 -0.080 RESID 184 (K): N 118.817 118.817 121.343 -2.526 RESID 184 (K): HA 3.193 3.193 3.950 -0.757 RESID 184 (K): C 179.627 179.627 178.892 0.735 RESID 184 (K): CA 59.318 59.318 60.029 -0.711 RESID 184 (K): CB 31.946 31.946 32.448 -0.502 RESID 184 (K): H 7.138 7.138 7.627 -0.489 RESID 185 (L): N 119.945 119.945 119.109 0.836 RESID 185 (L): HA 4.546 4.546 4.098 0.448 RESID 185 (L): C 179.984 179.984 179.525 0.459 RESID 185 (L): CA 57.394 57.394 57.333 0.061 RESID 185 (L): CB 42.484 42.484 41.988 0.496 RESID 185 (L): H 7.714 7.714 7.886 -0.172 RESID 186 (L): N 119.830 119.830 120.967 -1.137 RESID 186 (L): HA 3.676 3.676 3.268 0.408 RESID 186 (L): C 173.819 173.819 178.713 -4.894 RESID 186 (L): CA 57.337 57.337 57.197 0.141 RESID 186 (L): CB 42.114 42.114 41.691 0.423 RESID 186 (L): H 8.136 8.136 7.830 0.306 RESID 187 (F): N 114.822 114.822 117.765 -2.943 RESID 187 (F): HA 3.792 3.792 4.304 -0.512 RESID 187 (F): C 176.955 176.955 175.367 1.588 RESID 187 (F): CA 55.108 55.108 60.322 -5.214 RESID 187 (F): CB 35.306 35.306 39.883 -4.577 RESID 187 (F): H 8.383 8.383 7.582 0.801 RESID 188 (S): N 110.000 110.000 112.592 -2.592 RESID 188 (S): HA 4.315 4.315 4.559 -0.244 RESID 188 (S): C 174.521 174.521 172.973 1.548 RESID 188 (S): CA 58.577 58.577 57.565 1.012 RESID 188 (S): CB 64.097 64.097 62.805 1.292 RESID 188 (S): H 7.224 7.224 7.500 -0.276 RESID 189 (R): N 122.611 122.611 125.197 -2.586 RESID 189 (R): HA 4.161 4.161 4.651 -0.490 RESID 189 (R): C 174.047 174.047 176.078 -2.031 RESID 189 (R): CA 57.181 57.181 54.869 2.312 RESID 189 (R): CB 31.192 31.192 32.786 -1.595 RESID 189 (R): H 7.250 7.250 8.069 -0.819 RESID 190 (E): N 125.134 125.134 125.686 -0.552 RESID 190 (E): HA 3.858 3.858 3.963 -0.105 RESID 190 (E): C 178.013 178.013 178.185 -0.172 RESID 190 (E): CA 59.803 59.803 60.368 -0.565 RESID 190 (E): CB 29.301 29.301 29.687 -0.386 RESID 190 (E): H 9.003 9.003 9.061 -0.058 RESID 191 (S): N 112.425 112.425 114.291 -1.866 RESID 191 (S): HA 3.728 3.728 4.154 -0.426 RESID 191 (S): C 175.915 175.915 176.110 -0.195 RESID 191 (S): CA 60.694 60.694 61.149 -0.455 RESID 191 (S): H 8.447 8.447 8.656 -0.209 RESID 192 (F): N 126.030 126.030 122.467 3.563 RESID 192 (F): HA 3.455 3.455 4.665 -1.210 RESID 192 (F): C 176.537 176.537 177.652 -1.115 RESID 192 (F): CA 62.399 62.399 59.908 2.491 RESID 192 (F): CB 40.570 40.570 39.002 1.568 RESID 192 (F): H 6.843 6.843 7.866 -1.023 RESID 193 (K): N 118.657 118.657 120.451 -1.794 RESID 193 (K): HA 3.584 3.584 3.865 -0.281 RESID 193 (K): C 179.194 179.194 178.891 0.303 RESID 193 (K): CA 60.325 60.325 59.308 1.017 RESID 193 (K): CB 32.268 32.268 32.231 0.037 RESID 193 (K): H 8.176 8.176 8.245 -0.069 RESID 194 (K): N 113.957 113.957 116.375 -2.418 RESID 194 (K): HA 3.999 3.999 4.194 -0.195 RESID 194 (K): C 177.508 177.508 176.950 0.558 RESID 194 (K): CA 58.029 58.029 58.540 -0.511 RESID 194 (K): CB 33.705 33.705 32.909 0.796 RESID 194 (K): H 7.980 7.980 7.569 0.411 RESID 195 (T): N 105.020 105.020 107.357 -2.337 RESID 195 (T): HA 4.135 4.135 4.253 -0.118 RESID 195 (T): C 172.172 172.172 174.893 -2.721 RESID 195 (T): CA 60.781 60.781 61.680 -0.899 RESID 195 (T): CB 70.416 70.416 69.254 1.162 RESID 195 (T): H 6.915 6.915 7.226 -0.311 RESID 196 (R): N 120.967 120.967 121.272 -0.305 RESID 196 (R): HA 3.633 3.633 3.808 -0.175 RESID 196 (R): C 174.829 174.829 175.334 -0.505 RESID 196 (R): CA 54.929 54.929 55.708 -0.779 RESID 196 (R): CB 29.579 29.579 30.586 -1.007 RESID 196 (R): H 6.840 6.840 7.203 -0.363 RESID 197 (A): N 125.988 125.988 125.013 0.975 RESID 197 (A): HA 3.620 3.620 4.392 -0.772 RESID 197 (A): C 176.655 176.655 177.102 -0.447 RESID 197 (A): CA 49.903 49.903 51.230 -1.327 RESID 197 (A): CB 19.320 19.320 20.177 -0.857 RESID 197 (A): H 8.141 8.141 8.401 -0.260 RESID 198 (A): N 125.248 125.248 124.224 1.024 RESID 198 (A): HA 4.036 4.036 4.342 -0.306 RESID 198 (A): C 178.829 178.829 179.010 -0.181 RESID 198 (A): CA 52.408 52.408 52.326 0.082 RESID 198 (A): CB 18.181 18.181 19.457 -1.276 RESID 198 (A): H 9.117 9.117 8.432 0.685 RESID 199 (E): N 125.038 125.038 123.914 1.124 RESID 199 (E): HA 4.177 4.177 3.901 0.276 RESID 199 (E): C 178.385 178.385 178.201 0.184 RESID 199 (E): CA 62.031 62.031 59.858 2.173 RESID 199 (E): CB 28.399 28.399 29.442 -1.042 RESID 199 (E): H 9.882 9.882 9.048 0.834 RESID 200 (E): N 114.747 114.747 117.450 -2.703 RESID 200 (E): HA 3.769 3.769 3.950 -0.181 RESID 200 (E): C 178.560 178.560 178.459 0.101 RESID 200 (E): CA 58.987 58.987 58.812 0.175 RESID 200 (E): CB 28.130 28.130 28.511 -0.381 RESID 200 (E): H 9.287 9.287 9.004 0.283 RESID 201 (H): N 121.036 121.036 117.758 3.278 RESID 201 (H): HA 4.659 4.659 4.718 -0.059 RESID 201 (H): C 178.727 178.727 176.721 2.006 RESID 201 (H): CA 57.886 57.886 58.293 -0.407 RESID 201 (H): CB 30.554 30.554 30.583 -0.029 RESID 201 (H): H 7.402 7.402 7.540 -0.138 RESID 202 (V): N 124.600 124.600 120.502 4.098 RESID 202 (V): HA 3.822 3.822 3.834 -0.012 RESID 202 (V): CA 66.065 66.065 65.704 0.362 RESID 202 (V): CB 31.630 31.630 32.141 -0.511 RESID 202 (V): H 7.602 7.602 7.503 0.099 RESID 203 (I): N 118.818 118.818 120.947 -2.129 RESID 203 (I): HA 4.718 4.718 3.661 1.057 RESID 203 (I): C 178.344 178.344 177.593 0.751 RESID 203 (I): CA 66.169 66.169 65.978 0.191 RESID 203 (I): CB 32.556 32.556 37.755 -5.199 RESID 203 (I): H 8.037 8.037 7.922 0.115 RESID 204 (A): N 119.499 119.499 121.030 -1.531 RESID 204 (A): HA 3.949 3.949 4.182 -0.233 RESID 204 (A): C 180.157 180.157 179.236 0.921 RESID 204 (A): CA 54.811 54.811 54.415 0.396 RESID 204 (A): CB 18.505 18.505 18.059 0.445 RESID 204 (A): H 7.783 7.783 7.778 0.005 RESID 205 (G): N 103.052 103.052 106.219 -3.167 RESID 205 (G): C 176.036 176.036 175.083 0.953 RESID 205 (G): CA 46.224 46.224 45.113 1.111 RESID 205 (G): H 7.631 7.631 8.086 -0.455 RESID 206 (W): N 118.700 118.700 122.804 -4.104 RESID 206 (W): HA 4.512 4.512 4.603 -0.091 RESID 206 (W): CA 58.953 58.953 58.194 0.759 RESID 206 (W): H 7.606 7.606 7.807 -0.201 RESID 208 (P): C 175.934 175.934 178.302 -2.368 RESID 208 (P): CA 64.682 64.682 64.621 0.061 RESID 208 (P): CB 32.811 32.811 31.156 1.655 RESID 209 (K): N 115.918 115.918 118.188 -2.270 RESID 209 (K): HA 4.519 4.519 3.959 0.560 RESID 209 (K): H 7.627 7.627 7.494 0.133 RESID 210 (V): HA 3.551 3.551 3.652 -0.101 RESID 210 (V): C 179.017 179.017 177.526 1.491 RESID 211 (N): N 115.675 115.675 116.962 -1.287 RESID 211 (N): C 174.428 174.428 174.705 -0.277 RESID 211 (N): CA 52.521 52.521 54.262 -1.741 RESID 211 (N): CB 38.698 38.698 39.117 -0.419 RESID 211 (N): H 8.301 8.301 8.267 0.034 N HA C CA CB H RESID 3 (L): 7.236 -0.650 0.859 2.121 -3.018 -0.081 RESID 4 (E): 4.062 0.317 -0.942 0.297 0.199 -0.488 RESID 5 (I): -4.389 1.352 -1.045 -2.589 3.422 0.490 RESID 6 (C): -4.032 0.626 0.659 0.745 1.697 0.547 RESID 7 (V): -10.815 0.367 -1.410 -0.794 -0.351 -0.289 RESID 8 (K): 1.523 -0.165 -0.087 -0.522 1.267 -1.477 RESID 9 (A): 6.102 -0.409 -0.685 0.265 -0.785 0.418 RESID 10 (A): 1.764 -0.506 -2.143 0.921 -3.065 0.064 RESID 11 (V): 2.149 0.242 -0.233 0.883 -0.293 -0.009 RESID 12 (G): 0.643 ----- 0.098 -0.204 ----- 0.253 RESID 13 (A): 0.218 0.003 ----- 0.003 ----- -0.129 RESID 14 (P): ----- -0.249 -0.280 1.329 1.666 ----- RESID 15 (N): -3.367 -0.134 -0.679 -0.916 -3.189 -0.007 RESID 16 (I): 3.513 -0.233 -0.723 -0.765 -2.428 0.866 RESID 17 (L): 6.591 -0.855 -1.789 1.609 -0.259 -0.276 RESID 18 (G): 4.722 ----- -1.828 1.133 ----- -0.214 RESID 19 (D): -8.452 -0.476 0.209 -0.310 3.406 -0.380 RESID 20 (C): 2.435 -0.355 ----- 2.937 ----- 0.367 RESID 21 (P): ----- -0.023 1.404 -0.137 0.060 ----- RESID 22 (F): 17.325 -0.315 1.839 3.535 0.492 1.919 RESID 23 (C): 6.104 1.495 1.050 2.007 2.683 2.625 RESID 24 (Q): 1.856 0.684 1.850 1.743 ----- -0.066 RESID 25 (R): -1.763 0.261 -2.131 ----- ----- -0.057 RESID 26 (V): -0.448 0.020 -1.696 ----- ----- -0.303 RESID 27 (L): -0.082 -0.019 -0.117 ----- ----- 0.951 RESID 28 (L): -1.938 -0.045 -0.735 ----- ----- 1.061 RESID 29 (S): -0.925 -0.335 -2.356 ----- ----- -0.399 RESID 30 (L): -1.420 -1.200 0.124 ----- ----- 0.287 RESID 31 (E): -4.373 0.802 2.711 -0.127 0.090 0.617 RESID 32 (E): 0.333 -0.257 0.182 0.656 -1.060 0.860 RESID 33 (K): -1.032 -0.233 -1.764 -0.263 0.874 -0.012 RESID 34 (K): 0.152 -0.241 -0.914 -0.353 -0.748 -0.196 RESID 35 (I): 6.735 -0.151 ----- 0.260 ----- 0.579 RESID 36 (P): ----- -0.775 1.031 -0.233 0.350 ----- RESID 37 (Y): -0.333 0.038 -0.831 -0.146 0.268 0.307 RESID 38 (K): -0.079 -0.344 -1.069 -0.920 0.316 0.057 RESID 39 (S): -1.117 0.675 -0.374 -1.500 ----- -0.315 RESID 40 (H): -6.052 0.047 4.014 -0.926 -0.575 0.221 RESID 41 (L): -2.164 -0.569 -0.390 0.554 -1.517 0.482 RESID 42 (I): -0.702 -0.443 -0.256 -3.454 0.736 0.080 RESID 43 (N): 0.210 0.044 0.654 -1.977 -0.904 -0.030 RESID 44 (L): 3.260 -0.329 1.173 1.340 0.982 0.342 RESID 45 (G): 0.468 ----- -1.057 0.304 ----- -0.376 RESID 46 (D): 2.311 -0.078 -1.788 -0.756 -0.428 -0.515 RESID 47 (K): -1.393 -0.877 ----- 1.712 ----- 0.813 RESID 48 (P): ----- 0.086 0.024 -0.712 0.071 ----- RESID 49 (Q): 3.886 -0.368 0.335 -0.052 -0.567 0.063 RESID 50 (W): -5.009 -0.173 ----- -1.178 -1.708 -0.415 RESID 51 (F): 5.634 -0.574 -2.665 0.885 0.550 -1.546 RESID 52 (L): 0.545 -0.524 0.462 -1.570 -0.965 -0.739 RESID 53 (E): -3.775 -0.368 -1.070 -0.378 -0.672 -0.447 RESID 54 (I): -3.380 0.233 -0.174 -7.555 2.944 -0.708 RESID 55 (S): -0.630 -0.398 ----- -1.382 ----- -0.352 RESID 56 (P): ----- -0.068 1.192 0.473 -0.078 ----- RESID 57 (E): 1.141 -0.298 0.309 -0.122 -0.601 0.525 RESID 58 (G): 2.210 ----- -0.651 0.867 ----- 0.460 RESID 59 (K): 0.187 -0.238 1.762 0.450 1.793 -0.597 RESID 60 (V): -5.258 -0.322 ----- 0.430 ----- 0.299 RESID 61 (P): ----- 0.454 0.061 -1.173 ----- ----- RESID 62 (V): -7.492 -0.711 0.040 0.087 -1.002 -1.023 RESID 63 (V): 0.545 0.828 -2.046 -1.323 3.295 0.718 RESID 64 (K): 1.500 0.155 -0.637 0.104 -0.940 -0.205 RESID 65 (I): 0.646 0.076 -0.452 -0.989 -0.640 0.519 RESID 66 (D): -0.570 ----- -0.724 0.928 -1.006 0.595 RESID 67 (D): 1.561 0.104 -1.167 -0.412 0.243 -0.167 RESID 68 (K): -0.113 0.001 -1.707 -0.346 2.833 0.284 RESID 69 (W): -2.714 -0.221 -0.643 -0.286 -1.349 0.008 RESID 70 (V): 4.515 -0.274 -0.374 1.244 -0.097 1.023 RESID 71 (A): 0.637 0.427 0.753 -0.734 1.999 -0.267 RESID 72 (D): -10.204 -0.835 0.660 2.655 -2.917 0.028 RESID 73 (S): 5.164 1.002 -0.306 3.228 -32.660 0.952 RESID 74 (D): 1.125 -0.306 0.905 1.613 -0.130 -0.095 RESID 75 (V): 7.027 -0.721 2.339 1.118 -3.769 -0.085 RESID 76 (I): 0.844 -0.735 1.360 1.554 1.597 0.881 RESID 77 (V): -6.675 -0.207 0.673 2.105 -1.621 0.509 RESID 78 (G): 0.487 ----- 0.401 -0.212 ----- -0.222 RESID 79 (I): 2.024 -0.152 1.492 1.620 ----- -0.027 RESID 80 (L): -4.032 -0.190 0.277 -0.369 0.064 0.905 RESID 81 (E): 0.657 -0.327 -2.213 -0.762 0.698 -0.463 RESID 82 (E): -1.976 -0.259 1.319 0.215 0.351 -0.254 RESID 83 (K): -1.145 -0.383 0.574 1.169 0.396 0.688 RESID 84 (N): -4.208 0.248 ----- -0.919 ----- 0.130 RESID 85 (P): ----- 0.032 ----- ----- ----- ----- RESID 88 (P): ----- -0.050 1.313 0.170 0.374 ----- RESID 89 (L): -2.443 -0.074 -0.408 -0.569 2.467 1.559 RESID 90 (A): -0.694 -0.332 0.495 1.455 0.962 -0.862 RESID 91 (T): 3.083 -0.277 ----- 1.836 ----- 1.045 RESID 92 (P): ----- 0.383 ----- ----- ----- ----- RESID 93 (P): ----- -0.428 0.430 3.177 -0.879 ----- RESID 94 (E): -1.859 0.083 -1.242 -0.686 -1.199 1.099 RESID 95 (F): 0.973 0.832 -1.907 -5.462 1.823 0.215 RESID 96 (A): -0.734 -0.316 -0.392 0.524 0.412 -0.798 RESID 97 (S): -5.351 0.214 -1.656 -3.587 1.188 0.803 RESID 98 (V): 2.947 -0.277 -1.780 -1.335 -1.092 -0.367 RESID 99 (G): 5.370 ----- 1.466 -2.240 ----- 0.451 RESID 100 (S): 0.390 -0.437 0.452 0.978 0.655 0.076 RESID 101 (K): -0.838 0.051 -0.088 -1.951 -1.852 1.481 RESID 102 (I): 4.939 0.228 -0.897 2.287 ----- 0.343 RESID 103 (F): -1.639 ----- ----- 0.377 ----- 1.683 RESID 104 (P): ----- -0.675 0.887 0.339 -1.083 ----- RESID 105 (S): -2.702 -0.050 0.637 0.916 ----- -0.817 RESID 106 (F): 6.683 -0.121 -2.730 -0.541 -2.201 1.133 RESID 107 (V): 4.583 -1.414 -0.506 0.299 0.105 0.126 RESID 108 (K): -5.454 -0.238 0.068 -0.119 0.471 -0.296 RESID 109 (F): 1.028 0.324 -0.924 -2.860 0.727 -0.500 RESID 110 (L): -0.361 -1.290 -1.376 -0.207 -1.488 0.532 RESID 111 (K): -5.899 -0.674 -1.152 -0.730 0.044 -0.860 RESID 112 (S): 0.696 -0.494 2.245 0.352 -1.179 -0.725 RESID 113 (K): 3.033 -0.133 -0.507 -0.536 0.544 0.207 RESID 114 (D): -1.460 0.284 ----- -2.675 ----- 0.094 RESID 115 (P): ----- 0.084 1.364 0.562 2.076 ----- RESID 116 (N): -4.620 0.179 1.260 -0.188 -0.157 0.383 RESID 117 (D): -4.680 -0.403 ----- -0.652 ----- -0.279 RESID 118 (G): 0.994 ----- 1.818 -1.081 ----- -0.130 RESID 119 (T): 5.956 -0.314 3.953 3.281 -0.337 1.388 RESID 120 (E): 5.742 -1.024 -0.618 1.123 ----- 0.659 RESID 121 (Q): -0.072 0.186 1.195 3.463 -1.210 0.137 RESID 122 (A): -2.053 0.015 2.018 0.395 -0.455 0.488 RESID 123 (L): -0.548 0.195 -0.097 0.337 -0.736 -0.048 RESID 124 (L): 0.923 -0.168 0.456 0.417 0.002 0.900 RESID 125 (E): 0.320 -0.168 -2.998 0.228 3.620 0.771 RESID 126 (E): -1.278 0.436 1.347 0.119 -0.237 -0.724 RESID 127 (L): 2.667 -0.228 0.256 1.126 0.470 0.008 RESID 128 (K): 0.723 -0.166 1.052 -0.184 -0.136 1.305 RESID 129 (A): 1.139 -0.051 1.419 -0.164 -0.708 0.351 RESID 130 (L): 1.219 -0.159 -1.176 -0.894 -1.132 -0.082 RESID 131 (D): 1.934 -0.403 -0.815 1.180 3.015 -0.003 RESID 132 (G): -4.541 ----- 0.457 0.012 ----- 0.223 RESID 133 (H): 2.368 -0.399 1.038 0.961 1.072 -0.214 RESID 134 (L): -0.496 0.169 0.310 -0.787 1.675 0.342 RESID 135 (K): 2.871 -1.310 -1.686 0.221 -0.126 -0.078 RESID 136 (V): 0.188 -0.156 -0.244 -1.137 1.744 -1.163 RESID 137 (H): -1.200 -0.276 -3.119 -2.187 -2.954 -0.092 RESID 138 (G): -4.022 ----- ----- -0.022 ----- -1.116 RESID 139 (P): ----- 0.305 -0.768 1.702 2.264 ----- RESID 140 (F): 1.116 0.737 -1.479 -2.678 -0.510 0.116 RESID 141 (I): -3.270 2.045 0.631 3.788 -2.332 0.339 RESID 142 (A): -2.270 0.373 -0.453 -3.563 -0.040 1.435 RESID 143 (G): 6.959 ----- -0.674 0.465 ----- -0.357 RESID 144 (E): 2.353 -0.521 0.268 1.422 -2.135 -0.012 RESID 145 (K): -0.333 -0.248 0.077 -1.364 -0.329 0.105 RESID 146 (I): 2.803 -0.766 -1.565 -0.474 2.885 -0.788 RESID 147 (T): -4.215 -0.135 -0.387 0.532 ----- 0.877 RESID 148 (A): -0.439 1.127 -1.267 0.045 0.351 0.747 RESID 149 (V): 0.241 0.959 -0.811 -0.802 -0.354 0.068 RESID 150 (D): -0.038 -0.012 -1.461 -0.287 ----- -0.357 RESID 151 (L): -4.520 0.030 -2.447 -1.740 -2.786 -0.872 RESID 152 (S): -4.749 -0.250 2.338 -2.619 0.106 -0.147 RESID 153 (L): -0.949 -0.990 0.804 0.387 0.089 0.612 RESID 154 (A): -1.557 -0.214 ----- 0.555 ----- 0.387 RESID 155 (P): ----- -0.019 0.215 0.794 2.363 ----- RESID 156 (K): -4.932 -0.415 -0.284 2.529 1.781 -1.043 RESID 157 (L): -2.782 0.300 -0.724 -0.980 -0.537 0.740 RESID 158 (Y): 1.168 0.529 -1.077 -1.509 -0.036 0.071 RESID 159 (H): 0.700 0.860 -1.571 2.908 3.073 0.136 RESID 160 (L): -2.111 0.126 3.073 0.865 1.893 -0.859 RESID 161 (E): -0.008 0.015 1.022 0.377 -0.150 0.403 RESID 162 (V): 4.558 -0.359 2.172 0.367 1.551 1.046 RESID 163 (A): -1.934 0.019 1.175 1.054 -1.177 1.979 RESID 164 (L): -3.713 -0.193 2.401 0.843 -2.131 -0.028 RESID 165 (G): 1.374 ----- -0.593 0.925 ----- -0.058 RESID 166 (H): -2.591 ----- -0.383 0.640 0.048 0.209 RESID 167 (F): -6.843 -0.382 2.000 0.934 -1.904 0.434 RESID 168 (K): -5.707 0.265 0.399 -1.060 1.308 -0.892 RESID 169 (N): -4.005 -0.109 -1.100 -0.078 -1.155 -1.168 RESID 170 (W): -8.290 0.426 ----- 1.880 ----- -0.609 RESID 171 (P): ----- 0.467 ----- ----- ----- ----- RESID 172 (I): -2.012 0.614 ----- ----- ----- -0.334 RESID 173 (P): ----- -0.410 -0.813 1.568 -0.094 ----- RESID 174 (D): -1.002 -0.410 -1.506 -1.561 -0.055 -0.950 RESID 175 (N): -3.675 -0.150 0.958 -0.838 -1.554 -0.733 RESID 176 (L): 5.335 -0.168 0.278 -0.936 -2.804 0.036 RESID 177 (T): -7.005 -0.543 0.666 -1.332 -0.214 -0.904 RESID 178 (H): 0.354 -0.016 1.884 -0.103 -1.029 0.335 RESID 179 (V): 4.354 0.176 -0.927 1.333 0.097 1.032 RESID 180 (L): -2.236 -0.040 1.228 -0.129 -0.940 -0.032 RESID 181 (N): 1.161 -0.215 -1.778 -0.106 0.097 -0.136 RESID 182 (Y): 0.499 -0.229 -1.321 -1.541 1.964 -0.635 RESID 183 (I): -2.303 0.821 0.810 0.844 -0.810 -0.080 RESID 184 (K): -2.526 -0.757 0.735 -0.711 -0.502 -0.489 RESID 185 (L): 0.836 0.448 0.459 0.061 0.496 -0.172 RESID 186 (L): -1.137 0.408 -4.894 0.141 0.423 0.306 RESID 187 (F): -2.943 -0.512 1.588 -5.214 -4.577 0.801 RESID 188 (S): -2.592 -0.244 1.548 1.012 1.292 -0.276 RESID 189 (R): -2.586 -0.490 -2.031 2.312 -1.595 -0.819 RESID 190 (E): -0.552 -0.105 -0.172 -0.565 -0.386 -0.058 RESID 191 (S): -1.866 -0.426 -0.195 -0.455 ----- -0.209 RESID 192 (F): 3.563 -1.210 -1.115 2.491 1.568 -1.023 RESID 193 (K): -1.794 -0.281 0.303 1.017 0.037 -0.069 RESID 194 (K): -2.418 -0.195 0.558 -0.511 0.796 0.411 RESID 195 (T): -2.337 -0.118 -2.721 -0.899 1.162 -0.311 RESID 196 (R): -0.305 -0.175 -0.505 -0.779 -1.007 -0.363 RESID 197 (A): 0.975 -0.772 -0.447 -1.327 -0.857 -0.260 RESID 198 (A): 1.024 -0.306 -0.181 0.082 -1.276 0.685 RESID 199 (E): 1.124 0.276 0.184 2.173 -1.042 0.834 RESID 200 (E): -2.703 -0.181 0.101 0.175 -0.381 0.283 RESID 201 (H): 3.278 -0.059 2.006 -0.407 -0.029 -0.138 RESID 202 (V): 4.098 -0.012 ----- 0.362 -0.511 0.099 RESID 203 (I): -2.129 1.057 0.751 0.191 -5.199 0.115 RESID 204 (A): -1.531 -0.233 0.921 0.396 0.445 0.005 RESID 205 (G): -3.167 ----- 0.953 1.111 ----- -0.455 RESID 206 (W): -4.104 -0.091 ----- 0.759 ----- -0.201 RESID 208 (P): ----- ----- -2.368 0.061 1.655 ----- RESID 209 (K): -2.270 0.560 ----- ----- ----- 0.133 RESID 210 (V): ----- -0.101 1.491 ----- ----- ----- RESID 211 (N): -1.287 ----- -0.277 -1.741 -0.419 0.034 DATA CS_STAT_INFO N RMS: 3.660 ppm Count: 188 Average Difference: 0.309 +/- 3.657 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 212 Average Difference: 0.061 +/- 0.498 ppm DATA CS_STAT_INFO C RMS: 1.373 ppm Count: 185 Average Difference: 0.088 +/- 1.374 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 195 Average Difference: -0.024 +/- 1.549 ppm DATA CS_STAT_INFO CB RMS: 3.022 ppm Count: 159 Average Difference: 0.278 +/- 3.018 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 188 Average Difference: -0.091 +/- 0.660 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.644 -0.796 RESID 2 (A): C 173.222 173.222 176.478 -3.256 RESID 2 (A): CA 51.367 51.367 51.738 -0.371 RESID 2 (A): CB 17.444 17.444 20.068 -2.624 RESID 3 (L): N 122.319 122.319 114.785 7.534 RESID 3 (L): HA 4.444 4.444 4.983 -0.539 RESID 3 (L): C 175.857 175.857 174.846 1.011 RESID 3 (L): CA 55.803 55.803 54.646 1.157 RESID 3 (L): CB 42.463 42.463 45.195 -2.732 RESID 3 (L): H 8.213 8.213 7.986 0.227 RESID 4 (E): N 122.191 122.191 118.455 3.736 RESID 4 (E): HA 5.388 5.388 5.090 0.298 RESID 4 (E): C 174.434 174.434 175.627 -1.193 RESID 4 (E): CA 54.926 54.926 55.356 -0.430 RESID 4 (E): CB 33.875 33.875 32.743 1.131 RESID 4 (E): H 7.559 7.559 8.458 -0.899 RESID 5 (I): N 118.743 118.743 123.908 -5.165 RESID 5 (I): HA 5.698 5.698 4.489 1.209 RESID 5 (I): C 173.632 173.632 175.058 -1.426 RESID 5 (I): CA 57.956 57.956 60.276 -2.320 RESID 5 (I): CB 42.474 42.474 39.807 2.667 RESID 5 (I): H 8.926 8.926 8.658 0.268 RESID 6 (C): N 124.294 124.294 127.188 -2.894 RESID 6 (C): HA 5.635 5.635 5.495 0.140 RESID 6 (C): C 174.149 174.149 174.099 0.050 RESID 6 (C): CA 57.738 57.738 57.635 0.103 RESID 6 (C): CB 29.415 29.415 28.868 0.547 RESID 6 (C): H 9.212 9.212 8.639 0.573 RESID 7 (V): N 112.896 112.896 117.188 -4.292 RESID 7 (V): HA 5.021 5.021 4.557 0.464 RESID 7 (V): C 172.892 172.892 173.876 -0.984 RESID 7 (V): CA 58.150 58.150 59.030 -0.880 RESID 7 (V): CB 35.177 35.177 35.289 -0.113 RESID 7 (V): H 8.603 8.603 8.928 -0.325 RESID 8 (K): N 122.147 122.147 121.899 0.248 RESID 8 (K): HA 4.180 4.180 4.194 -0.014 RESID 8 (K): C 176.317 176.317 176.337 -0.020 RESID 8 (K): CA 57.123 57.123 56.511 0.612 RESID 8 (K): CB 33.884 33.884 33.204 0.680 RESID 8 (K): H 7.056 7.056 8.126 -1.070 RESID 9 (A): N 131.173 131.173 128.312 2.861 RESID 9 (A): HA 4.375 4.375 4.346 0.029 RESID 9 (A): C 176.185 176.185 177.144 -0.959 RESID 9 (A): CA 50.563 50.563 51.331 -0.768 RESID 9 (A): CB 19.909 19.909 19.549 0.360 RESID 9 (A): H 8.522 8.522 8.241 0.281 RESID 10 (A): N 123.972 123.972 122.034 1.938 RESID 10 (A): HA 3.816 3.816 4.194 -0.378 RESID 10 (A): C 175.228 175.228 176.907 -1.679 RESID 10 (A): CA 52.434 52.434 51.691 0.743 RESID 10 (A): CB 16.315 16.315 18.941 -2.626 RESID 10 (A): H 8.300 8.300 8.088 0.212 RESID 11 (V): N 126.998 126.998 123.889 3.109 RESID 11 (V): HA 4.015 4.015 3.762 0.253 RESID 11 (V): C 176.595 176.595 176.397 0.198 RESID 11 (V): CA 65.137 65.137 63.794 1.343 RESID 11 (V): CB 30.902 30.902 31.047 -0.145 RESID 11 (V): H 8.891 8.891 8.674 0.217 RESID 12 (G): N 115.319 115.319 114.571 0.748 RESID 12 (G): C 173.856 173.856 173.226 0.630 RESID 12 (G): CA 44.932 44.932 44.904 0.028 RESID 12 (G): H 8.724 8.724 8.208 0.516 RESID 13 (A): N 122.777 122.777 123.351 -0.574 RESID 13 (A): HA 4.606 4.606 4.610 -0.004 RESID 13 (A): CA 50.275 50.275 50.535 -0.260 RESID 13 (A): H 7.484 7.484 7.343 0.141 RESID 14 (P): HA 4.210 4.210 4.527 -0.317 RESID 14 (P): C 175.142 175.142 175.518 -0.376 RESID 14 (P): CA 64.241 64.241 62.725 1.516 RESID 14 (P): CB 32.002 32.002 30.116 1.886 RESID 15 (N): N 113.015 113.015 119.525 -6.510 RESID 15 (N): HA 4.669 4.669 4.824 -0.154 RESID 15 (N): C 173.734 173.734 173.895 -0.161 RESID 15 (N): CA 52.463 52.463 53.186 -0.723 RESID 15 (N): CB 38.029 38.029 41.057 -3.028 RESID 15 (N): H 8.118 8.118 8.289 -0.171 RESID 16 (I): N 123.096 123.096 119.424 3.672 RESID 16 (I): HA 4.120 4.120 4.436 -0.316 RESID 16 (I): C 173.791 173.791 174.506 -0.715 RESID 16 (I): CA 59.097 59.097 60.029 -0.932 RESID 16 (I): CB 39.026 39.026 42.326 -3.300 RESID 16 (I): H 8.103 8.103 7.511 0.592 RESID 17 (L): N 127.361 127.361 121.085 6.276 RESID 17 (L): HA 3.671 3.671 4.440 -0.769 RESID 17 (L): C 174.960 174.960 175.915 -0.955 RESID 17 (L): CA 57.165 57.165 54.881 2.284 RESID 17 (L): CB 42.017 42.017 42.011 0.006 RESID 17 (L): H 8.164 8.164 8.258 -0.094 RESID 18 (G): N 111.499 111.499 106.193 5.306 RESID 18 (G): C 171.844 171.844 173.114 -1.270 RESID 18 (G): CA 44.740 44.740 43.174 1.566 RESID 18 (G): H 7.777 7.777 8.060 -0.283 RESID 19 (D): N 111.392 111.392 119.881 -8.489 RESID 19 (D): HA 4.434 4.434 4.839 -0.405 RESID 19 (D): C 175.221 175.221 175.783 -0.562 RESID 19 (D): CA 53.177 53.177 53.879 -0.702 RESID 19 (D): CB 43.313 43.313 39.795 3.518 RESID 19 (D): H 8.337 8.337 8.574 -0.237 RESID 20 (C): N 125.162 125.162 125.233 -0.071 RESID 20 (C): HA 4.515 4.515 5.208 -0.693 RESID 20 (C): CA 58.197 58.197 54.998 3.199 RESID 20 (C): H 7.851 7.851 7.882 -0.031 RESID 21 (P): HA 4.025 4.025 4.548 -0.523 RESID 21 (P): C 178.610 178.610 177.334 1.276 RESID 21 (P): CA 64.429 64.429 64.801 -0.372 RESID 21 (P): CB 31.806 31.806 32.192 -0.386 RESID 22 (F): N 130.369 130.369 115.025 15.344 RESID 22 (F): HA 4.170 4.170 4.528 -0.358 RESID 22 (F): C 178.858 178.858 178.010 0.848 RESID 22 (F): CA 61.118 61.118 58.475 2.643 RESID 22 (F): CB 37.816 37.816 37.423 0.393 RESID 22 (F): H 9.171 9.171 7.738 1.433 RESID 23 (C): N 126.329 126.329 120.049 6.280 RESID 23 (C): HA 5.487 5.487 4.169 1.318 RESID 23 (C): C 177.495 177.495 176.679 0.816 RESID 23 (C): CA 64.160 64.160 62.730 1.430 RESID 23 (C): CB 29.302 29.302 26.098 3.204 RESID 23 (C): H 10.200 10.200 7.918 2.282 RESID 24 (Q): N 119.585 119.585 116.591 2.994 RESID 24 (Q): HA 4.694 4.694 4.190 0.504 RESID 24 (Q): C 180.149 180.149 178.318 1.831 RESID 24 (Q): CA 59.793 59.793 58.018 1.775 RESID 24 (Q): H 8.490 8.490 8.181 0.309 RESID 25 (R): N 118.568 118.568 119.828 -1.260 RESID 25 (R): HA 4.289 4.289 4.352 -0.063 RESID 25 (R): C 176.331 176.331 178.651 -2.320 RESID 25 (R): H 7.476 7.476 7.620 -0.144 RESID 26 (V): N 118.806 118.806 120.033 -1.227 RESID 26 (V): HA 3.658 3.658 3.745 -0.087 RESID 26 (V): C 176.818 176.818 177.924 -1.106 RESID 26 (V): H 7.165 7.165 7.384 -0.219 RESID 27 (L): N 119.846 119.846 119.671 0.175 RESID 27 (L): HA 3.688 3.688 3.804 -0.116 RESID 27 (L): C 178.651 178.651 179.059 -0.408 RESID 27 (L): H 8.147 8.147 7.301 0.846 RESID 28 (L): N 117.145 117.145 118.758 -1.613 RESID 28 (L): HA 3.681 3.681 4.290 -0.609 RESID 28 (L): C 178.526 178.526 179.724 -1.198 RESID 28 (L): H 9.178 9.178 7.944 1.234 RESID 29 (S): N 114.735 114.735 115.197 -0.462 RESID 29 (S): HA 3.757 3.757 4.231 -0.474 RESID 29 (S): C 174.586 174.586 176.845 -2.259 RESID 29 (S): H 7.258 7.258 7.605 -0.347 RESID 30 (L): N 120.722 120.722 123.059 -2.337 RESID 30 (L): HA 3.102 3.102 4.095 -0.993 RESID 30 (L): C 179.040 179.040 178.579 0.461 RESID 30 (L): H 7.821 7.821 7.603 0.218 RESID 31 (E): N 115.934 115.934 118.357 -2.423 RESID 31 (E): HA 4.937 4.937 4.155 0.782 RESID 31 (E): C 181.549 181.549 178.302 3.247 RESID 31 (E): CA 58.679 58.679 58.627 0.052 RESID 31 (E): CB 29.437 29.437 29.489 -0.052 RESID 31 (E): H 8.321 8.321 7.745 0.576 RESID 32 (E): N 118.896 118.896 118.139 0.757 RESID 32 (E): HA 3.933 3.933 4.032 -0.099 RESID 32 (E): C 178.135 178.135 177.793 0.342 RESID 32 (E): CA 58.963 58.963 58.390 0.573 RESID 32 (E): CB 28.669 28.669 29.862 -1.193 RESID 32 (E): H 8.709 8.709 7.769 0.940 RESID 33 (K): N 114.721 114.721 116.414 -1.693 RESID 33 (K): HA 4.072 4.072 4.230 -0.158 RESID 33 (K): C 174.459 174.459 176.619 -2.160 RESID 33 (K): CA 56.231 56.231 56.479 -0.248 RESID 33 (K): CB 33.877 33.877 32.971 0.906 RESID 33 (K): H 7.491 7.491 7.580 -0.089 RESID 34 (K): N 116.758 116.758 116.237 0.521 RESID 34 (K): HA 3.776 3.776 3.994 -0.218 RESID 34 (K): C 175.711 175.711 176.515 -0.804 RESID 34 (K): CA 56.894 56.894 57.127 -0.233 RESID 34 (K): CB 28.836 28.836 29.713 -0.877 RESID 34 (K): H 7.663 7.663 7.718 -0.055 RESID 35 (I): N 122.098 122.098 115.295 6.803 RESID 35 (I): HA 4.304 4.304 4.548 -0.244 RESID 35 (I): CA 58.622 58.622 58.265 0.357 RESID 35 (I): H 8.080 8.080 7.506 0.574 RESID 36 (P): HA 3.630 3.630 4.512 -0.882 RESID 36 (P): C 176.140 176.140 175.222 0.918 RESID 36 (P): CA 62.719 62.719 62.916 -0.197 RESID 36 (P): CB 32.369 32.369 32.203 0.166 RESID 37 (Y): N 116.131 116.131 114.565 1.566 RESID 37 (Y): HA 5.330 5.330 5.217 0.113 RESID 37 (Y): C 173.387 173.387 174.494 -1.107 RESID 37 (Y): CA 55.470 55.470 55.852 -0.382 RESID 37 (Y): CB 41.591 41.591 41.050 0.541 RESID 37 (Y): H 7.800 7.800 7.652 0.148 RESID 38 (K): N 121.946 121.946 122.483 -0.537 RESID 38 (K): HA 4.431 4.431 4.563 -0.132 RESID 38 (K): C 174.738 174.738 175.680 -0.942 RESID 38 (K): CA 54.361 54.361 55.159 -0.798 RESID 38 (K): CB 34.923 34.923 33.584 1.339 RESID 38 (K): H 8.503 8.503 8.368 0.135 RESID 39 (S): N 120.077 120.077 120.069 0.008 RESID 39 (S): HA 5.385 5.385 4.938 0.447 RESID 39 (S): C 173.918 173.918 174.118 -0.200 RESID 39 (S): CA 56.397 56.397 57.488 -1.091 RESID 39 (S): H 8.582 8.582 8.815 -0.233 RESID 40 (H): N 122.433 122.433 128.286 -5.853 RESID 40 (H): HA 4.869 4.869 5.026 -0.157 RESID 40 (H): C 177.411 177.411 173.638 3.773 RESID 40 (H): CA 54.135 54.135 54.678 -0.543 RESID 40 (H): CB 31.834 31.834 31.405 0.429 RESID 40 (H): H 9.181 9.181 8.962 0.219 RESID 41 (L): N 124.941 124.941 127.028 -2.087 RESID 41 (L): HA 4.212 4.212 4.816 -0.604 RESID 41 (L): C 176.019 176.019 176.626 -0.607 RESID 41 (L): CA 54.091 54.091 53.987 0.104 RESID 41 (L): CB 41.484 41.484 42.273 -0.789 RESID 41 (L): H 8.962 8.962 8.938 0.024 RESID 42 (I): N 125.196 125.196 125.705 -0.509 RESID 42 (I): HA 3.872 3.872 3.734 0.138 RESID 42 (I): C 174.635 174.635 175.833 -1.198 RESID 42 (I): CA 57.216 57.216 61.081 -3.865 RESID 42 (I): CB 39.117 39.117 37.994 1.123 RESID 42 (I): H 9.004 9.004 8.755 0.249 RESID 43 (N): N 127.683 127.683 127.724 -0.041 RESID 43 (N): HA 4.656 4.656 4.583 0.073 RESID 43 (N): C 176.253 176.253 174.933 1.320 RESID 43 (N): CA 50.962 50.962 52.967 -2.005 RESID 43 (N): CB 36.858 36.858 36.732 0.126 RESID 43 (N): H 8.886 8.886 8.891 -0.005 RESID 44 (L): N 125.852 125.852 117.325 8.527 RESID 44 (L): HA 3.699 3.699 3.926 -0.227 RESID 44 (L): C 177.784 177.784 176.312 1.472 RESID 44 (L): CA 56.673 56.673 55.584 1.089 RESID 44 (L): CB 40.064 40.064 39.018 1.046 RESID 44 (L): H 8.334 8.334 8.037 0.297 RESID 45 (G): N 105.251 105.251 105.145 0.106 RESID 45 (G): C 173.363 173.363 173.482 -0.119 RESID 45 (G): CA 45.032 45.032 44.752 0.280 RESID 45 (G): H 8.057 8.057 8.058 -0.001 RESID 46 (D): N 122.673 122.673 121.173 1.500 RESID 46 (D): HA 4.514 4.514 4.662 -0.148 RESID 46 (D): C 173.785 173.785 175.415 -1.630 RESID 46 (D): CA 52.786 52.786 53.457 -0.671 RESID 46 (D): CB 39.985 39.985 41.525 -1.540 RESID 46 (D): H 7.352 7.352 8.216 -0.864 RESID 47 (K): N 123.186 123.186 125.855 -2.669 RESID 47 (K): HA 3.955 3.955 4.785 -0.830 RESID 47 (K): CA 55.241 55.241 53.745 1.496 RESID 47 (K): H 8.417 8.417 8.412 0.005 RESID 48 (P): HA 4.450 4.450 4.540 -0.090 RESID 48 (P): C 177.591 177.591 177.528 0.063 RESID 48 (P): CA 61.590 61.590 62.422 -0.832 RESID 48 (P): CB 32.544 32.544 32.779 -0.235 RESID 49 (Q): N 123.601 123.601 119.684 3.917 RESID 49 (Q): HA 3.692 3.692 4.090 -0.398 RESID 49 (Q): C 178.311 178.311 178.119 0.192 RESID 49 (Q): CA 59.294 59.294 59.518 -0.224 RESID 49 (Q): CB 27.497 27.497 28.181 -0.684 RESID 49 (Q): H 8.874 8.874 8.869 0.005 RESID 50 (W): N 114.994 114.994 119.984 -4.990 RESID 50 (W): HA 4.132 4.132 4.288 -0.156 RESID 50 (W): CA 58.508 58.508 60.864 -2.356 RESID 50 (W): CB 26.997 26.997 28.848 -1.851 RESID 50 (W): H 7.970 7.970 8.395 -0.425 RESID 51 (F): N 122.480 122.480 116.957 5.523 RESID 51 (F): HA 3.400 3.400 3.775 -0.375 RESID 51 (F): C 175.345 175.345 177.614 -2.269 RESID 51 (F): CA 59.355 59.355 60.175 -0.820 RESID 51 (F): CB 38.476 38.476 38.470 0.006 RESID 51 (F): H 5.898 5.898 7.453 -1.555 RESID 52 (L): N 120.486 120.486 120.181 0.305 RESID 52 (L): HA 3.506 3.506 3.983 -0.477 RESID 52 (L): C 178.694 178.694 178.371 0.323 RESID 52 (L): CA 55.953 55.953 57.385 -1.431 RESID 52 (L): CB 40.775 40.775 41.755 -0.980 RESID 52 (L): H 7.023 7.023 7.911 -0.888 RESID 53 (E): N 115.068 115.068 118.858 -3.790 RESID 53 (E): HA 3.744 3.744 4.077 -0.333 RESID 53 (E): C 177.190 177.190 178.620 -1.430 RESID 53 (E): CA 58.228 58.228 58.996 -0.768 RESID 53 (E): CB 29.441 29.441 30.044 -0.603 RESID 53 (E): H 7.178 7.178 7.709 -0.531 RESID 54 (I): N 115.822 115.822 118.121 -2.299 RESID 54 (I): HA 3.991 3.991 2.927 1.064 RESID 54 (I): C 176.523 176.523 176.033 0.490 RESID 54 (I): CA 55.349 55.349 62.970 -7.621 RESID 54 (I): CB 41.426 41.426 38.419 3.007 RESID 54 (I): H 6.613 6.613 6.993 -0.380 RESID 55 (S): N 113.054 113.054 112.845 0.209 RESID 55 (S): HA 4.421 4.421 4.474 -0.053 RESID 55 (S): CA 53.131 53.131 54.354 -1.223 RESID 55 (S): H 7.349 7.349 7.645 -0.296 RESID 56 (P): HA 4.253 4.253 4.597 -0.344 RESID 56 (P): C 178.505 178.505 177.255 1.250 RESID 56 (P): CA 64.897 64.897 64.286 0.611 RESID 56 (P): CB 32.053 32.053 32.209 -0.156 RESID 57 (E): N 114.958 114.958 116.278 -1.320 RESID 57 (E): HA 4.143 4.143 4.467 -0.324 RESID 57 (E): C 177.257 177.257 176.672 0.585 RESID 57 (E): CA 56.067 56.067 55.774 0.293 RESID 57 (E): CB 29.651 29.651 29.983 -0.333 RESID 57 (E): H 8.398 8.398 7.624 0.774 RESID 58 (G): N 109.464 109.464 107.841 1.623 RESID 58 (G): C 173.105 173.105 173.878 -0.773 RESID 58 (G): CA 46.463 46.463 45.701 0.762 RESID 58 (G): H 8.425 8.425 7.717 0.708 RESID 59 (K): N 117.040 117.040 118.908 -1.868 RESID 59 (K): HA 4.298 4.298 4.391 -0.093 RESID 59 (K): C 175.997 175.997 173.859 2.138 RESID 59 (K): CA 56.030 56.030 55.856 0.173 RESID 59 (K): CB 34.302 34.302 32.973 1.329 RESID 59 (K): H 6.747 6.747 7.528 -0.781 RESID 60 (V): N 109.975 109.975 115.140 -5.165 RESID 60 (V): HA 4.318 4.318 4.643 -0.325 RESID 60 (V): CA 58.159 58.159 58.095 0.064 RESID 60 (V): H 7.883 7.883 7.090 0.793 RESID 61 (P): HA 5.202 5.202 4.961 0.241 RESID 61 (P): C 175.919 175.919 176.195 -0.276 RESID 61 (P): CA 61.583 61.583 62.508 -0.925 RESID 62 (V): N 113.035 113.035 113.806 -0.771 RESID 62 (V): HA 3.963 3.963 5.093 -1.130 RESID 62 (V): C 174.919 174.919 174.694 0.225 RESID 62 (V): CA 60.500 60.500 58.762 1.738 RESID 62 (V): CB 35.179 35.179 35.717 -0.538 RESID 62 (V): H 7.569 7.569 8.032 -0.463 RESID 63 (V): N 124.000 124.000 119.178 4.822 RESID 63 (V): HA 5.307 5.307 4.411 0.896 RESID 63 (V): C 172.715 172.715 174.269 -1.554 RESID 63 (V): CA 59.545 59.545 61.282 -1.738 RESID 63 (V): CB 35.907 35.907 33.833 2.074 RESID 63 (V): H 9.122 9.122 8.101 1.021 RESID 64 (K): N 130.388 130.388 129.447 0.941 RESID 64 (K): HA 4.067 4.067 5.096 -1.029 RESID 64 (K): C 174.781 174.781 175.035 -0.254 RESID 64 (K): CA 54.922 54.922 55.085 -0.163 RESID 64 (K): CB 30.886 30.886 33.888 -3.002 RESID 64 (K): H 8.208 8.208 8.696 -0.488 RESID 65 (I): N 128.922 128.922 127.830 1.092 RESID 65 (I): HA 4.019 4.019 4.339 -0.320 RESID 65 (I): C 174.635 174.635 175.417 -0.782 RESID 65 (I): CA 59.785 59.785 61.320 -1.535 RESID 65 (I): CB 35.970 35.970 39.091 -3.121 RESID 65 (I): H 8.626 8.626 8.580 0.046 RESID 66 (D): N 127.369 127.369 128.916 -1.547 RESID 66 (D): C 174.467 174.467 175.596 -1.129 RESID 66 (D): CA 56.148 56.148 55.732 0.416 RESID 66 (D): CB 38.893 38.893 39.138 -0.245 RESID 66 (D): H 8.866 8.866 9.477 -0.611 RESID 67 (D): N 113.944 113.944 113.974 -0.030 RESID 67 (D): HA 4.070 4.070 4.377 -0.307 RESID 67 (D): C 174.427 174.427 174.827 -0.400 RESID 67 (D): CA 55.156 55.156 55.639 -0.483 RESID 67 (D): CB 40.421 40.421 41.106 -0.685 RESID 67 (D): H 8.434 8.434 8.857 -0.423 RESID 68 (K): N 119.956 119.956 119.907 0.049 RESID 68 (K): HA 4.572 4.572 4.764 -0.192 RESID 68 (K): C 174.040 174.040 175.546 -1.506 RESID 68 (K): CA 54.676 54.676 54.982 -0.306 RESID 68 (K): CB 35.489 35.489 34.106 1.383 RESID 68 (K): H 7.577 7.577 7.896 -0.319 RESID 69 (W): N 122.853 122.853 123.548 -0.695 RESID 69 (W): HA 4.854 4.854 5.667 -0.813 RESID 69 (W): C 176.556 176.556 175.105 1.451 RESID 69 (W): CA 56.882 56.882 54.763 2.119 RESID 69 (W): CB 28.888 28.888 30.867 -1.979 RESID 69 (W): H 8.687 8.687 8.224 0.463 RESID 70 (V): N 127.990 127.990 115.164 12.826 RESID 70 (V): HA 4.129 4.129 4.636 -0.507 RESID 70 (V): C 173.745 173.745 174.531 -0.786 RESID 70 (V): CA 62.587 62.587 59.877 2.710 RESID 70 (V): CB 34.259 34.259 34.673 -0.414 RESID 70 (V): H 9.547 9.547 8.580 0.967 RESID 71 (A): N 129.558 129.558 123.182 6.376 RESID 71 (A): HA 4.967 4.967 4.747 0.220 RESID 71 (A): C 176.223 176.223 175.888 0.335 RESID 71 (A): CA 50.761 50.761 51.786 -1.025 RESID 71 (A): CB 21.705 21.705 19.774 1.931 RESID 71 (A): H 8.255 8.255 8.622 -0.367 RESID 72 (D): N 111.587 111.587 120.092 -8.505 RESID 72 (D): HA 4.074 4.074 4.915 -0.841 RESID 72 (D): C 177.047 177.047 176.889 0.158 RESID 72 (D): CA 56.238 56.238 52.950 3.288 RESID 72 (D): CB 40.919 40.919 42.928 -2.009 RESID 72 (D): H 7.976 7.976 8.083 -0.107 RESID 73 (S): N 121.884 121.884 116.271 5.613 RESID 73 (S): HA 4.703 4.703 3.771 0.932 RESID 73 (S): C 174.737 174.737 175.717 -0.980 RESID 73 (S): CA 63.512 63.512 60.412 3.100 RESID 73 (S): CB 29.925 29.925 62.526 -32.601 RESID 73 (S): H 9.236 9.236 8.350 0.886 RESID 74 (D): N 120.812 120.812 120.875 -0.063 RESID 74 (D): HA 4.228 4.228 4.527 -0.299 RESID 74 (D): C 178.633 178.633 178.245 0.388 RESID 74 (D): CA 57.903 57.903 56.738 1.165 RESID 74 (D): CB 40.768 40.768 40.612 0.156 RESID 74 (D): H 8.115 8.115 8.414 -0.299 RESID 75 (V): N 122.478 122.478 115.605 6.873 RESID 75 (V): HA 3.542 3.542 4.050 -0.508 RESID 75 (V): C 179.590 179.590 177.716 1.874 RESID 75 (V): CA 65.454 65.454 65.102 0.352 RESID 75 (V): CB 29.243 29.243 31.854 -2.611 RESID 75 (V): H 7.368 7.368 7.254 0.114 RESID 76 (I): N 118.682 118.682 115.811 2.871 RESID 76 (I): HA 3.090 3.090 3.920 -0.830 RESID 76 (I): C 177.629 177.629 176.020 1.609 RESID 76 (I): CA 65.986 65.986 63.962 2.024 RESID 76 (I): CB 38.893 38.893 37.094 1.799 RESID 76 (I): H 8.717 8.717 7.565 1.152 RESID 77 (V): N 112.358 112.358 119.128 -6.770 RESID 77 (V): HA 3.644 3.644 4.047 -0.403 RESID 77 (V): C 178.463 178.463 177.711 0.752 RESID 77 (V): CA 66.791 66.791 64.083 2.708 RESID 77 (V): CB 30.486 30.486 32.877 -2.391 RESID 77 (V): H 7.923 7.923 7.234 0.689 RESID 78 (G): N 108.147 108.147 108.414 -0.267 RESID 78 (G): C 176.557 176.557 176.048 0.509 RESID 78 (G): CA 46.996 46.996 47.432 -0.436 RESID 78 (G): H 7.373 7.373 7.987 -0.614 RESID 79 (I): N 124.258 124.258 122.353 1.905 RESID 79 (I): HA 3.789 3.789 3.903 -0.114 RESID 79 (I): C 178.569 178.569 176.878 1.691 RESID 79 (I): CA 64.946 64.946 63.457 1.489 RESID 79 (I): H 7.900 7.900 7.749 0.151 RESID 80 (L): N 117.638 117.638 122.013 -4.375 RESID 80 (L): HA 3.721 3.721 3.905 -0.184 RESID 80 (L): C 178.708 178.708 178.397 0.311 RESID 80 (L): CA 57.887 57.887 58.744 -0.857 RESID 80 (L): CB 41.708 41.708 41.640 0.068 RESID 80 (L): H 8.332 8.332 7.478 0.854 RESID 81 (E): N 117.844 117.844 118.094 -0.250 RESID 81 (E): HA 3.630 3.630 4.025 -0.395 RESID 81 (E): C 177.263 177.263 178.725 -1.462 RESID 81 (E): CA 58.441 58.441 59.055 -0.614 RESID 81 (E): CB 29.607 29.607 29.111 0.496 RESID 81 (E): H 7.444 7.444 8.031 -0.587 RESID 82 (E): N 117.032 117.032 115.504 1.528 RESID 82 (E): HA 3.860 3.860 4.179 -0.319 RESID 82 (E): C 178.850 178.850 177.583 1.267 RESID 82 (E): CA 58.686 58.686 58.357 0.329 RESID 82 (E): CB 29.866 29.866 29.543 0.323 RESID 82 (E): H 7.352 7.352 8.001 -0.649 RESID 83 (K): N 115.040 115.040 115.900 -0.860 RESID 83 (K): HA 4.012 4.012 4.489 -0.477 RESID 83 (K): C 176.701 176.701 175.802 0.899 RESID 83 (K): CA 57.068 57.068 55.759 1.309 RESID 83 (K): CB 33.157 33.157 33.683 -0.526 RESID 83 (K): H 8.178 8.178 7.542 0.636 RESID 84 (N): N 115.812 115.812 120.066 -4.254 RESID 84 (N): HA 5.094 5.094 4.800 0.294 RESID 84 (N): CA 50.993 50.993 51.246 -0.253 RESID 84 (N): H 7.568 7.568 7.658 -0.090 RESID 85 (P): HA 4.522 4.522 4.416 0.106 RESID 88 (P): HA 4.404 4.404 4.870 -0.466 RESID 88 (P): C 177.373 177.373 176.156 1.217 RESID 88 (P): CA 63.203 63.203 62.696 0.507 RESID 88 (P): CB 32.108 32.108 32.801 -0.693 RESID 89 (L): N 122.635 122.635 124.385 -1.750 RESID 89 (L): HA 4.527 4.527 4.635 -0.108 RESID 89 (L): C 175.965 175.965 176.275 -0.310 RESID 89 (L): CA 53.265 53.265 54.205 -0.939 RESID 89 (L): CB 44.294 44.294 42.241 2.053 RESID 89 (L): H 9.718 9.718 8.772 0.946 RESID 90 (A): N 122.752 122.752 123.657 -0.905 RESID 90 (A): HA 4.026 4.026 4.419 -0.393 RESID 90 (A): C 177.874 177.874 177.322 0.552 RESID 90 (A): CA 53.715 53.715 52.068 1.647 RESID 90 (A): CB 18.560 18.560 17.627 0.933 RESID 90 (A): H 7.170 7.170 8.059 -0.889 RESID 91 (T): N 122.865 122.865 119.612 3.253 RESID 91 (T): HA 4.369 4.369 4.655 -0.286 RESID 91 (T): CA 61.192 61.192 59.513 1.679 RESID 91 (T): H 8.714 8.714 7.632 1.082 RESID 92 (P): HA 5.148 5.148 4.839 0.309 RESID 93 (P): HA 4.065 4.065 4.520 -0.455 RESID 93 (P): C 178.504 178.504 178.138 0.366 RESID 93 (P): CA 65.229 65.229 62.184 3.045 RESID 93 (P): CB 31.823 31.823 32.488 -0.665 RESID 94 (E): N 117.719 117.719 119.086 -1.367 RESID 94 (E): HA 3.924 3.924 3.955 -0.031 RESID 94 (E): C 177.340 177.340 178.997 -1.657 RESID 94 (E): CA 58.483 58.483 59.301 -0.818 RESID 94 (E): CB 27.860 27.860 29.025 -1.165 RESID 94 (E): H 9.612 9.612 8.533 1.079 RESID 95 (F): N 117.543 117.543 117.819 -0.276 RESID 95 (F): HA 4.948 4.948 4.341 0.607 RESID 95 (F): C 175.509 175.509 177.572 -2.063 RESID 95 (F): CA 54.683 54.683 60.230 -5.547 RESID 95 (F): CB 40.003 40.003 38.111 1.892 RESID 95 (F): H 7.890 7.890 7.794 0.096 RESID 96 (A): N 119.931 119.931 121.718 -1.787 RESID 96 (A): HA 3.799 3.799 4.157 -0.358 RESID 96 (A): C 178.386 178.386 178.889 -0.503 RESID 96 (A): CA 55.419 55.419 55.326 0.093 RESID 96 (A): CB 18.822 18.822 18.513 0.309 RESID 96 (A): H 7.194 7.194 8.112 -0.918 RESID 97 (S): N 109.667 109.667 114.926 -5.259 RESID 97 (S): HA 4.510 4.510 4.269 0.241 RESID 97 (S): C 175.082 175.082 176.920 -1.838 RESID 97 (S): CA 57.679 57.679 61.125 -3.446 RESID 97 (S): CB 63.729 63.729 62.350 1.379 RESID 97 (S): H 8.379 8.379 7.629 0.750 RESID 98 (V): N 126.440 126.440 123.755 2.685 RESID 98 (V): HA 3.441 3.441 3.709 -0.268 RESID 98 (V): C 176.681 176.681 178.498 -1.817 RESID 98 (V): CA 64.899 64.899 66.373 -1.474 RESID 98 (V): CB 30.148 30.148 31.420 -1.272 RESID 98 (V): H 7.190 7.190 7.765 -0.575 RESID 99 (G): N 113.063 113.063 107.477 5.586 RESID 99 (G): C 177.175 177.175 175.710 1.465 RESID 99 (G): CA 45.430 45.430 47.639 -2.208 RESID 99 (G): H 8.628 8.628 8.334 0.294 RESID 100 (S): N 116.309 116.309 116.349 -0.040 RESID 100 (S): HA 3.964 3.964 4.425 -0.461 RESID 100 (S): C 176.123 176.123 175.756 0.367 RESID 100 (S): CA 61.835 61.835 60.705 1.130 RESID 100 (S): CB 63.268 63.268 62.567 0.701 RESID 100 (S): H 7.899 7.899 8.070 -0.171 RESID 101 (K): N 119.823 119.823 120.996 -1.173 RESID 101 (K): HA 4.489 4.489 4.165 0.324 RESID 101 (K): C 178.306 178.306 177.990 0.316 RESID 101 (K): CA 55.992 55.992 59.076 -3.084 RESID 101 (K): CB 31.858 31.858 32.980 -1.122 RESID 101 (K): H 9.026 9.026 7.566 1.460 RESID 102 (I): N 123.208 123.208 119.394 3.814 RESID 102 (I): HA 4.196 4.196 3.708 0.488 RESID 102 (I): C 176.462 176.462 177.015 -0.553 RESID 102 (I): CA 66.851 66.851 63.916 2.935 RESID 102 (I): H 7.902 7.902 7.210 0.692 RESID 103 (F): N 119.708 119.708 120.834 -1.126 RESID 103 (F): CA 63.818 63.818 63.239 0.579 RESID 103 (F): H 9.664 9.664 8.108 1.556 RESID 104 (P): HA 3.815 3.815 4.142 -0.327 RESID 104 (P): C 179.640 179.640 178.587 1.053 RESID 104 (P): CA 65.727 65.727 65.415 0.312 RESID 104 (P): CB 30.011 30.011 31.043 -1.032 RESID 105 (S): N 113.094 113.094 116.218 -3.124 RESID 105 (S): HA 4.097 4.097 4.168 -0.071 RESID 105 (S): C 176.990 176.990 176.575 0.415 RESID 105 (S): CA 62.385 62.385 62.023 0.362 RESID 105 (S): H 7.191 7.191 7.354 -0.163 RESID 106 (F): N 128.207 128.207 119.101 9.106 RESID 106 (F): HA 4.336 4.336 4.483 -0.147 RESID 106 (F): C 174.640 174.640 176.890 -2.250 RESID 106 (F): CA 59.637 59.637 57.715 1.923 RESID 106 (F): CB 36.845 36.845 37.525 -0.680 RESID 106 (F): H 8.767 8.767 7.768 0.999 RESID 107 (V): N 122.668 122.668 121.150 1.518 RESID 107 (V): HA 1.926 1.926 3.593 -1.667 RESID 107 (V): C 177.013 177.013 177.012 0.001 RESID 107 (V): CA 66.785 66.785 65.211 1.574 RESID 107 (V): CB 31.227 31.227 31.480 -0.253 RESID 107 (V): H 7.656 7.656 7.468 0.188 RESID 108 (K): N 115.475 115.475 120.919 -5.444 RESID 108 (K): HA 3.670 3.670 3.937 -0.267 RESID 108 (K): C 179.042 179.042 177.983 1.059 RESID 108 (K): CA 59.396 59.396 59.505 -0.109 RESID 108 (K): CB 32.539 32.539 32.139 0.400 RESID 108 (K): H 7.124 7.124 7.781 -0.657 RESID 109 (F): N 118.134 118.134 117.595 0.539 RESID 109 (F): HA 4.685 4.685 4.304 0.381 RESID 109 (F): C 177.169 177.169 177.722 -0.553 RESID 109 (F): CA 57.809 57.809 60.202 -2.393 RESID 109 (F): CB 39.427 39.427 39.428 -0.002 RESID 109 (F): H 7.239 7.239 7.746 -0.507 RESID 110 (L): N 121.378 121.378 119.800 1.578 RESID 110 (L): HA 2.948 2.948 4.005 -1.057 RESID 110 (L): C 176.756 176.756 177.369 -0.613 RESID 110 (L): CA 57.958 57.958 57.359 0.599 RESID 110 (L): CB 40.379 40.379 42.021 -1.642 RESID 110 (L): H 8.673 8.673 7.648 1.025 RESID 111 (K): N 111.191 111.191 116.500 -5.309 RESID 111 (K): HA 3.684 3.684 4.374 -0.690 RESID 111 (K): C 175.985 175.985 175.809 0.176 RESID 111 (K): CA 57.117 57.117 55.994 1.123 RESID 111 (K): CB 33.039 33.039 31.978 1.061 RESID 111 (K): H 7.099 7.099 7.577 -0.478 RESID 112 (S): N 114.765 114.765 114.896 -0.131 RESID 112 (S): HA 4.018 4.018 4.578 -0.560 RESID 112 (S): C 176.588 176.588 173.416 3.172 RESID 112 (S): CA 58.864 58.864 57.120 1.744 RESID 112 (S): CB 62.564 62.564 63.980 -1.416 RESID 112 (S): H 6.943 6.943 7.593 -0.650 RESID 113 (K): N 128.239 128.239 126.410 1.829 RESID 113 (K): HA 4.578 4.578 4.459 0.119 RESID 113 (K): C 175.235 175.235 176.071 -0.836 RESID 113 (K): CA 54.420 54.420 55.394 -0.974 RESID 113 (K): CB 32.703 32.703 32.663 0.040 RESID 113 (K): H 8.918 8.918 8.704 0.214 RESID 114 (D): N 120.988 120.988 122.391 -1.403 RESID 114 (D): HA 5.075 5.075 4.815 0.260 RESID 114 (D): CA 50.164 50.164 52.554 -2.390 RESID 114 (D): H 7.975 7.975 7.613 0.362 RESID 115 (P): HA 4.462 4.462 4.404 0.058 RESID 115 (P): C 177.103 177.103 175.959 1.144 RESID 115 (P): CA 63.487 63.487 63.165 0.322 RESID 115 (P): CB 32.451 32.451 31.360 1.091 RESID 116 (N): N 115.697 115.697 121.642 -5.945 RESID 116 (N): HA 4.930 4.930 4.782 0.148 RESID 116 (N): C 175.666 175.666 175.136 0.530 RESID 116 (N): CA 52.966 52.966 52.692 0.274 RESID 116 (N): CB 39.101 39.101 39.598 -0.497 RESID 116 (N): H 8.319 8.319 8.392 -0.073 RESID 117 (D): N 118.852 118.852 120.964 -2.112 RESID 117 (D): HA 4.291 4.291 4.501 -0.210 RESID 117 (D): CA 54.398 54.398 56.587 -2.189 RESID 117 (D): H 7.623 7.623 8.437 -0.814 RESID 118 (G): N 108.732 108.732 104.972 3.760 RESID 118 (G): C 176.672 176.672 175.741 0.931 RESID 118 (G): CA 45.699 45.699 46.806 -1.107 RESID 118 (G): H 8.589 8.589 8.813 -0.224 RESID 119 (T): N 116.328 116.328 117.830 -1.502 RESID 119 (T): HA 3.826 3.826 4.106 -0.280 RESID 119 (T): C 179.237 179.237 175.529 3.708 RESID 119 (T): CA 65.725 65.725 65.323 0.402 RESID 119 (T): CB 69.060 69.060 69.043 0.017 RESID 119 (T): H 8.827 8.827 7.511 1.316 RESID 120 (E): N 127.137 127.137 122.820 4.317 RESID 120 (E): HA 2.222 2.222 2.869 -0.647 RESID 120 (E): C 177.416 177.416 178.009 -0.593 RESID 120 (E): CA 59.576 59.576 59.443 0.133 RESID 120 (E): H 8.719 8.719 8.130 0.589 RESID 121 (Q): N 117.420 117.420 117.335 0.085 RESID 121 (Q): HA 4.233 4.233 4.098 0.135 RESID 121 (Q): C 178.081 178.081 178.084 -0.003 RESID 121 (Q): CA 59.728 59.728 57.531 2.197 RESID 121 (Q): CB 27.025 27.025 28.512 -1.487 RESID 121 (Q): H 7.778 7.778 7.635 0.143 RESID 122 (A): N 121.070 121.070 123.431 -2.361 RESID 122 (A): HA 4.063 4.063 4.096 -0.033 RESID 122 (A): C 180.410 180.410 178.735 1.675 RESID 122 (A): CA 55.013 55.013 54.752 0.261 RESID 122 (A): CB 18.039 18.039 18.180 -0.141 RESID 122 (A): H 7.773 7.773 7.503 0.270 RESID 123 (L): N 118.605 118.605 119.503 -0.898 RESID 123 (L): HA 4.067 4.067 3.830 0.237 RESID 123 (L): C 178.651 178.651 178.820 -0.169 RESID 123 (L): CA 57.624 57.624 57.456 0.168 RESID 123 (L): CB 40.392 40.392 41.143 -0.751 RESID 123 (L): H 7.185 7.185 7.291 -0.106 RESID 124 (L): N 120.280 120.280 119.660 0.620 RESID 124 (L): HA 3.960 3.960 4.043 -0.083 RESID 124 (L): C 179.228 179.228 178.821 0.407 RESID 124 (L): CA 58.625 58.625 58.233 0.392 RESID 124 (L): CB 41.753 41.753 41.906 -0.153 RESID 124 (L): H 8.513 8.513 7.436 1.077 RESID 125 (E): N 118.247 118.247 118.122 0.125 RESID 125 (E): HA 3.941 3.941 4.027 -0.086 RESID 125 (E): C 176.250 176.250 179.173 -2.923 RESID 125 (E): CA 59.513 59.513 59.456 0.057 RESID 125 (E): CB 32.896 32.896 29.596 3.300 RESID 125 (E): H 8.398 8.398 7.998 0.400 RESID 126 (E): N 118.526 118.526 118.993 -0.467 RESID 126 (E): HA 4.661 4.661 4.157 0.504 RESID 126 (E): C 180.722 180.722 179.210 1.512 RESID 126 (E): CA 58.824 58.824 58.516 0.308 RESID 126 (E): CB 29.540 29.540 29.671 -0.131 RESID 126 (E): H 7.480 7.480 8.283 -0.803 RESID 127 (L): N 121.843 121.843 119.512 2.331 RESID 127 (L): HA 3.979 3.979 4.161 -0.182 RESID 127 (L): C 178.723 178.723 178.476 0.247 RESID 127 (L): CA 58.141 58.141 56.659 1.482 RESID 127 (L): CB 42.060 42.060 41.588 0.472 RESID 127 (L): H 8.580 8.580 7.790 0.790 RESID 128 (K): N 121.130 121.130 120.607 0.523 RESID 128 (K): HA 3.805 3.805 3.906 -0.101 RESID 128 (K): C 179.386 179.386 178.299 1.087 RESID 128 (K): CA 59.767 59.767 59.885 -0.118 RESID 128 (K): CB 32.086 32.086 32.099 -0.013 RESID 128 (K): H 9.034 9.034 7.648 1.386 RESID 129 (A): N 123.054 123.054 122.335 0.719 RESID 129 (A): HA 4.168 4.168 3.923 0.245 RESID 129 (A): C 181.182 181.182 179.301 1.881 RESID 129 (A): CA 54.822 54.822 54.840 -0.018 RESID 129 (A): CB 17.462 17.462 18.041 -0.579 RESID 129 (A): H 7.878 7.878 7.415 0.463 RESID 130 (L): N 121.009 121.009 118.604 2.405 RESID 130 (L): HA 3.984 3.984 3.934 0.050 RESID 130 (L): C 177.426 177.426 179.178 -1.752 RESID 130 (L): CA 57.653 57.653 57.564 0.089 RESID 130 (L): CB 40.935 40.935 41.609 -0.674 RESID 130 (L): H 7.564 7.564 7.579 -0.015 RESID 131 (D): N 120.652 120.652 119.487 1.165 RESID 131 (D): HA 4.144 4.144 4.656 -0.512 RESID 131 (D): C 177.697 177.697 178.870 -1.173 RESID 131 (D): CA 59.192 59.192 57.544 1.648 RESID 131 (D): CB 44.040 44.040 40.868 3.172 RESID 131 (D): H 8.426 8.426 8.313 0.113 RESID 132 (G): N 102.718 102.718 107.385 -4.667 RESID 132 (G): C 176.694 176.694 176.400 0.294 RESID 132 (G): CA 46.864 46.864 47.229 -0.365 RESID 132 (G): H 8.349 8.349 8.160 0.189 RESID 133 (H): N 122.295 122.295 121.591 0.704 RESID 133 (H): HA 4.125 4.125 4.298 -0.173 RESID 133 (H): C 177.935 177.935 177.837 0.098 RESID 133 (H): CA 60.850 60.850 58.128 2.722 RESID 133 (H): CB 31.196 31.196 30.186 1.010 RESID 133 (H): H 7.856 7.856 8.048 -0.192 RESID 134 (L): N 119.514 119.514 120.748 -1.234 RESID 134 (L): HA 4.213 4.213 4.117 0.096 RESID 134 (L): C 178.328 178.328 177.861 0.467 RESID 134 (L): CA 56.394 56.394 57.801 -1.407 RESID 134 (L): CB 43.012 43.012 41.769 1.243 RESID 134 (L): H 8.257 8.257 8.200 0.057 RESID 135 (K): N 119.999 119.999 117.816 2.183 RESID 135 (K): HA 2.763 2.763 4.006 -1.243 RESID 135 (K): C 176.746 176.746 178.478 -1.732 RESID 135 (K): CA 59.281 59.281 58.926 0.355 RESID 135 (K): CB 32.223 32.223 32.172 0.051 RESID 135 (K): H 7.679 7.679 7.559 0.120 RESID 136 (V): N 112.493 112.493 118.819 -6.326 RESID 136 (V): HA 3.730 3.730 3.666 0.064 RESID 136 (V): C 176.418 176.418 177.487 -1.069 RESID 136 (V): CA 62.940 62.940 65.226 -2.286 RESID 136 (V): CB 33.427 33.427 31.690 1.737 RESID 136 (V): H 6.428 6.428 7.614 -1.186 RESID 137 (H): N 117.159 117.159 116.205 0.954 RESID 137 (H): HA 4.490 4.490 4.509 -0.019 RESID 137 (H): C 172.863 172.863 176.013 -3.150 RESID 137 (H): CA 55.224 55.224 57.353 -2.130 RESID 137 (H): CB 29.640 29.640 30.739 -1.099 RESID 137 (H): H 8.040 8.040 7.720 0.320 RESID 138 (G): N 104.231 104.231 107.811 -3.580 RESID 138 (G): CA 44.931 44.931 44.812 0.119 RESID 138 (G): H 7.314 7.314 8.490 -1.176 RESID 139 (P): HA 4.655 4.655 4.476 0.179 RESID 139 (P): C 175.688 175.688 176.747 -1.059 RESID 139 (P): CA 64.247 64.247 62.302 1.945 RESID 139 (P): CB 34.522 34.522 32.308 2.214 RESID 140 (F): N 117.517 117.517 115.898 1.619 RESID 140 (F): HA 5.063 5.063 4.258 0.805 RESID 140 (F): C 176.165 176.165 178.005 -1.840 RESID 140 (F): CA 56.863 56.863 59.718 -2.855 RESID 140 (F): CB 38.670 38.670 39.105 -0.435 RESID 140 (F): H 8.326 8.326 8.243 0.083 RESID 141 (I): N 119.485 119.485 122.690 -3.205 RESID 141 (I): HA 5.563 5.563 3.345 2.218 RESID 141 (I): C 176.113 176.113 176.665 -0.552 RESID 141 (I): CA 66.078 66.078 64.341 1.737 RESID 141 (I): CB 35.729 35.729 37.764 -2.035 RESID 141 (I): H 9.250 9.250 8.688 0.562 RESID 142 (A): N 117.432 117.432 118.856 -1.424 RESID 142 (A): HA 4.269 4.269 3.734 0.535 RESID 142 (A): C 177.145 177.145 178.181 -1.036 RESID 142 (A): CA 49.064 49.064 53.452 -4.388 RESID 142 (A): CB 19.320 19.320 19.361 -0.041 RESID 142 (A): H 9.176 9.176 7.610 1.566 RESID 143 (G): N 111.518 111.518 104.048 7.470 RESID 143 (G): C 173.768 173.768 174.358 -0.590 RESID 143 (G): CA 45.621 45.621 45.249 0.372 RESID 143 (G): H 7.535 7.535 8.145 -0.610 RESID 144 (E): N 121.721 121.721 119.075 2.646 RESID 144 (E): HA 3.996 3.996 4.490 -0.494 RESID 144 (E): C 176.140 176.140 175.856 0.284 RESID 144 (E): CA 58.355 58.355 56.807 1.548 RESID 144 (E): CB 30.601 30.601 32.497 -1.896 RESID 144 (E): H 8.597 8.597 8.597 -0.000 RESID 145 (K): N 116.857 116.857 117.595 -0.738 RESID 145 (K): HA 4.564 4.564 4.592 -0.028 RESID 145 (K): C 174.738 174.738 174.259 0.479 RESID 145 (K): CA 53.925 53.925 55.340 -1.415 RESID 145 (K): CB 34.238 34.238 34.191 0.047 RESID 145 (K): H 7.804 7.804 7.841 -0.037 RESID 146 (I): N 124.311 124.311 120.996 3.315 RESID 146 (I): HA 3.373 3.373 3.844 -0.471 RESID 146 (I): C 173.792 173.792 176.153 -2.361 RESID 146 (I): CA 60.869 60.869 63.037 -2.168 RESID 146 (I): CB 38.255 38.255 37.633 0.622 RESID 146 (I): H 7.642 7.642 8.249 -0.607 RESID 147 (T): N 115.527 115.527 121.503 -5.976 RESID 147 (T): HA 4.527 4.527 4.594 -0.067 RESID 147 (T): C 174.412 174.412 174.582 -0.170 RESID 147 (T): CA 60.360 60.360 60.459 -0.099 RESID 147 (T): H 9.269 9.269 7.891 1.378 RESID 148 (A): N 122.973 122.973 124.743 -1.770 RESID 148 (A): HA 5.150 5.150 3.981 1.169 RESID 148 (A): C 178.112 178.112 179.207 -1.095 RESID 148 (A): CA 55.486 55.486 55.462 0.024 RESID 148 (A): CB 18.679 18.679 18.426 0.253 RESID 148 (A): H 9.437 9.437 8.541 0.896 RESID 149 (V): N 118.259 118.259 113.986 4.273 RESID 149 (V): HA 4.539 4.539 3.810 0.729 RESID 149 (V): C 176.894 176.894 178.098 -1.204 RESID 149 (V): CA 65.622 65.622 65.143 0.479 RESID 149 (V): CB 31.234 31.234 31.512 -0.278 RESID 149 (V): H 8.323 8.323 8.011 0.312 RESID 150 (D): N 120.174 120.174 121.765 -1.591 RESID 150 (D): HA 4.679 4.679 4.614 0.065 RESID 150 (D): C 177.676 177.676 178.671 -0.995 RESID 150 (D): CA 57.495 57.495 58.119 -0.624 RESID 150 (D): H 7.439 7.439 8.023 -0.584 RESID 151 (L): N 114.948 114.948 118.322 -3.374 RESID 151 (L): HA 4.034 4.034 4.119 -0.085 RESID 151 (L): C 176.209 176.209 178.079 -1.870 RESID 151 (L): CA 56.065 56.065 57.552 -1.487 RESID 151 (L): CB 38.974 38.974 41.654 -2.680 RESID 151 (L): H 7.155 7.155 7.669 -0.514 RESID 152 (S): N 108.625 108.625 114.358 -5.733 RESID 152 (S): HA 4.075 4.075 4.438 -0.363 RESID 152 (S): C 177.938 177.938 176.153 1.785 RESID 152 (S): CA 59.097 59.097 60.615 -1.518 RESID 152 (S): CB 63.736 63.736 63.487 0.249 RESID 152 (S): H 7.483 7.483 7.670 -0.187 RESID 153 (L): N 119.508 119.508 123.246 -3.738 RESID 153 (L): HA 3.650 3.650 4.383 -0.733 RESID 153 (L): C 179.297 179.297 178.506 0.791 RESID 153 (L): CA 57.196 57.196 57.349 -0.153 RESID 153 (L): CB 42.440 42.440 42.104 0.336 RESID 153 (L): H 8.230 8.230 7.683 0.547 RESID 154 (A): N 120.719 120.719 121.581 -0.862 RESID 154 (A): HA 4.195 4.195 3.834 0.361 RESID 154 (A): CA 57.740 57.740 56.773 0.968 RESID 154 (A): H 8.794 8.794 8.296 0.498 RESID 155 (P): HA 4.404 4.404 4.198 0.206 RESID 155 (P): C 178.910 178.910 178.425 0.485 RESID 155 (P): CA 66.174 66.174 65.284 0.890 RESID 155 (P): CB 33.708 33.708 31.358 2.350 RESID 156 (K): N 113.941 113.941 118.646 -4.705 RESID 156 (K): HA 3.796 3.796 4.223 -0.427 RESID 156 (K): C 178.308 178.308 178.436 -0.128 RESID 156 (K): CA 60.006 60.006 57.374 2.631 RESID 156 (K): CB 33.227 33.227 31.846 1.381 RESID 156 (K): H 6.614 6.614 7.467 -0.853 RESID 157 (L): N 118.447 118.447 120.228 -1.781 RESID 157 (L): HA 4.158 4.158 3.549 0.609 RESID 157 (L): C 177.812 177.812 178.842 -1.030 RESID 157 (L): CA 57.313 57.313 57.603 -0.290 RESID 157 (L): CB 41.238 41.238 41.359 -0.121 RESID 157 (L): H 8.666 8.666 7.471 1.195 RESID 158 (Y): N 120.992 120.992 117.849 3.143 RESID 158 (Y): HA 4.526 4.526 4.117 0.409 RESID 158 (Y): C 176.573 176.573 178.495 -1.922 RESID 158 (Y): CA 60.699 60.699 62.206 -1.507 RESID 158 (Y): CB 38.360 38.360 37.229 1.131 RESID 158 (Y): H 8.222 8.222 7.234 0.988 RESID 159 (H): N 117.511 117.511 117.547 -0.036 RESID 159 (H): HA 4.961 4.961 4.499 0.462 RESID 159 (H): C 176.233 176.233 177.531 -1.298 RESID 159 (H): CA 62.362 62.362 57.522 4.840 RESID 159 (H): CB 33.064 33.064 29.888 3.176 RESID 159 (H): H 7.894 7.894 7.652 0.242 RESID 160 (L): N 118.595 118.595 122.421 -3.826 RESID 160 (L): HA 3.924 3.924 3.939 -0.015 RESID 160 (L): C 181.631 181.631 177.858 3.773 RESID 160 (L): CA 58.364 58.364 58.564 -0.200 RESID 160 (L): CB 42.742 42.742 41.610 1.132 RESID 160 (L): H 7.473 7.473 8.517 -1.044 RESID 161 (E): N 118.293 118.293 119.009 -0.716 RESID 161 (E): HA 3.939 3.939 4.072 -0.133 RESID 161 (E): C 180.563 180.563 179.499 1.064 RESID 161 (E): CA 59.923 59.923 59.699 0.224 RESID 161 (E): CB 29.495 29.495 29.770 -0.275 RESID 161 (E): H 8.316 8.316 7.720 0.596 RESID 162 (V): N 119.129 119.129 120.446 -1.317 RESID 162 (V): HA 3.513 3.513 3.715 -0.202 RESID 162 (V): C 179.398 179.398 177.953 1.445 RESID 162 (V): CA 65.808 65.808 66.535 -0.727 RESID 162 (V): CB 32.958 32.958 31.864 1.094 RESID 162 (V): H 8.397 8.397 7.701 0.696 RESID 163 (A): N 120.742 120.742 122.155 -1.413 RESID 163 (A): HA 4.206 4.206 4.148 0.058 RESID 163 (A): C 180.515 180.515 179.440 1.075 RESID 163 (A): CA 55.827 55.827 55.195 0.632 RESID 163 (A): CB 17.682 17.682 18.752 -1.069 RESID 163 (A): H 9.277 9.277 8.069 1.208 RESID 164 (L): N 115.458 115.458 119.382 -3.924 RESID 164 (L): HA 4.109 4.109 4.237 -0.128 RESID 164 (L): C 181.204 181.204 179.326 1.878 RESID 164 (L): CA 58.640 58.640 57.721 0.919 RESID 164 (L): CB 39.383 39.383 41.930 -2.547 RESID 164 (L): H 8.525 8.525 8.569 -0.044 RESID 165 (G): N 107.554 107.554 105.441 2.113 RESID 165 (G): C 174.685 174.685 175.696 -1.011 RESID 165 (G): CA 47.944 47.944 47.149 0.795 RESID 165 (G): H 7.708 7.708 7.934 -0.226 RESID 166 (H): N 117.417 117.417 120.169 -2.752 RESID 166 (H): C 176.322 176.322 176.555 -0.233 RESID 166 (H): CA 59.279 59.279 58.998 0.281 RESID 166 (H): CB 30.116 30.116 30.221 -0.105 RESID 166 (H): H 7.736 7.736 7.662 0.074 RESID 167 (F): N 112.250 112.250 118.606 -6.356 RESID 167 (F): HA 4.102 4.102 4.554 -0.452 RESID 167 (F): C 176.903 176.903 176.219 0.684 RESID 167 (F): CA 61.180 61.180 59.705 1.475 RESID 167 (F): CB 38.985 38.985 40.733 -1.748 RESID 167 (F): H 8.760 8.760 8.069 0.691 RESID 168 (K): N 113.086 113.086 119.992 -6.906 RESID 168 (K): HA 4.519 4.519 4.278 0.241 RESID 168 (K): C 174.898 174.898 174.786 0.112 RESID 168 (K): CA 54.591 54.591 55.000 -0.409 RESID 168 (K): CB 33.979 33.979 32.435 1.544 RESID 168 (K): H 7.000 7.000 7.804 -0.804 RESID 169 (N): N 117.959 117.959 119.811 -1.852 RESID 169 (N): HA 4.655 4.655 4.717 -0.062 RESID 169 (N): C 173.795 173.795 175.053 -1.258 RESID 169 (N): CA 54.057 54.057 54.428 -0.371 RESID 169 (N): CB 37.434 37.434 38.934 -1.500 RESID 169 (N): H 7.102 7.102 8.202 -1.100 RESID 170 (W): N 121.790 121.790 128.869 -7.079 RESID 170 (W): HA 5.407 5.407 4.914 0.493 RESID 170 (W): CA 56.113 56.113 54.579 1.534 RESID 170 (W): H 7.586 7.586 8.143 -0.557 RESID 171 (P): HA 4.836 4.836 4.550 0.286 RESID 172 (I): N 119.720 119.720 120.463 -0.743 RESID 172 (I): HA 4.198 4.198 3.794 0.404 RESID 172 (I): H 7.789 7.789 8.125 -0.336 RESID 173 (P): HA 4.047 4.047 4.452 -0.405 RESID 173 (P): C 176.498 176.498 177.171 -0.673 RESID 173 (P): CA 63.599 63.599 61.850 1.749 RESID 173 (P): CB 32.556 32.556 32.434 0.122 RESID 174 (D): N 119.281 119.281 117.870 1.411 RESID 174 (D): HA 3.941 3.941 4.369 -0.428 RESID 174 (D): C 175.920 175.920 176.545 -0.625 RESID 174 (D): CA 55.465 55.465 55.587 -0.121 RESID 174 (D): CB 40.391 40.391 40.135 0.257 RESID 174 (D): H 7.762 7.762 8.570 -0.808 RESID 175 (N): N 112.280 112.280 116.863 -4.583 RESID 175 (N): HA 4.434 4.434 4.579 -0.145 RESID 175 (N): C 176.651 176.651 175.477 1.174 RESID 175 (N): CA 53.285 53.285 54.137 -0.852 RESID 175 (N): CB 36.894 36.894 38.586 -1.692 RESID 175 (N): H 7.679 7.679 8.076 -0.397 RESID 176 (L): N 125.607 125.607 120.729 4.878 RESID 176 (L): HA 4.540 4.540 4.856 -0.316 RESID 176 (L): C 176.867 176.867 176.451 0.416 RESID 176 (L): CA 52.495 52.495 52.588 -0.093 RESID 176 (L): CB 38.112 38.112 39.320 -1.208 RESID 176 (L): H 7.607 7.607 7.769 -0.162 RESID 177 (T): N 110.739 110.739 120.049 -9.310 RESID 177 (T): HA 3.445 3.445 3.849 -0.404 RESID 177 (T): C 176.685 176.685 175.938 0.747 RESID 177 (T): CA 65.191 65.191 67.374 -2.183 RESID 177 (T): CB 68.505 68.505 68.705 -0.200 RESID 177 (T): H 7.488 7.488 8.506 -1.018 RESID 178 (H): N 122.244 122.244 121.252 0.992 RESID 178 (H): HA 4.171 4.171 4.023 0.148 RESID 178 (H): C 178.859 178.859 177.132 1.727 RESID 178 (H): CA 59.568 59.568 59.574 -0.006 RESID 178 (H): CB 28.247 28.247 29.848 -1.601 RESID 178 (H): H 9.053 9.053 8.503 0.550 RESID 179 (V): N 123.441 123.441 118.911 4.530 RESID 179 (V): HA 3.423 3.423 3.314 0.109 RESID 179 (V): C 176.945 176.945 178.030 -1.085 RESID 179 (V): CA 66.972 66.972 65.366 1.606 RESID 179 (V): CB 31.530 31.530 31.445 0.085 RESID 179 (V): H 8.326 8.326 7.224 1.102 RESID 180 (L): N 118.738 118.738 121.323 -2.585 RESID 180 (L): HA 3.832 3.832 3.966 -0.134 RESID 180 (L): C 179.703 179.703 178.360 1.343 RESID 180 (L): CA 58.392 58.392 58.270 0.122 RESID 180 (L): CB 40.831 40.831 41.803 -0.972 RESID 180 (L): H 8.101 8.101 8.144 -0.043 RESID 181 (N): N 118.392 118.392 117.217 1.175 RESID 181 (N): HA 4.211 4.211 4.505 -0.294 RESID 181 (N): C 176.060 176.060 177.774 -1.714 RESID 181 (N): CA 56.132 56.132 55.739 0.393 RESID 181 (N): CB 38.629 38.629 38.576 0.053 RESID 181 (N): H 7.792 7.792 7.891 -0.099 RESID 182 (Y): N 123.053 123.053 123.320 -0.267 RESID 182 (Y): HA 4.108 4.108 4.093 0.015 RESID 182 (Y): C 176.505 176.505 177.521 -1.016 RESID 182 (Y): CA 60.637 60.637 62.033 -1.396 RESID 182 (Y): CB 40.559 40.559 38.629 1.930 RESID 182 (Y): H 7.791 7.791 8.448 -0.657 RESID 183 (I): N 115.660 115.660 117.645 -1.985 RESID 183 (I): HA 4.360 4.360 3.313 1.047 RESID 183 (I): C 178.560 178.560 177.664 0.896 RESID 183 (I): CA 65.564 65.564 63.273 2.291 RESID 183 (I): CB 37.001 37.001 36.681 0.320 RESID 183 (I): H 8.047 8.047 8.135 -0.088 RESID 184 (K): N 118.817 118.817 121.188 -2.371 RESID 184 (K): HA 3.193 3.193 4.219 -1.026 RESID 184 (K): C 179.627 179.627 178.633 0.994 RESID 184 (K): CA 59.318 59.318 59.567 -0.249 RESID 184 (K): CB 31.946 31.946 32.432 -0.486 RESID 184 (K): H 7.138 7.138 7.338 -0.200 RESID 185 (L): N 119.945 119.945 118.131 1.814 RESID 185 (L): HA 4.546 4.546 4.217 0.329 RESID 185 (L): C 179.984 179.984 179.322 0.662 RESID 185 (L): CA 57.394 57.394 57.297 0.097 RESID 185 (L): CB 42.484 42.484 42.631 -0.147 RESID 185 (L): H 7.714 7.714 7.698 0.016 RESID 186 (L): N 119.830 119.830 118.030 1.800 RESID 186 (L): HA 3.676 3.676 3.964 -0.288 RESID 186 (L): C 173.819 173.819 177.524 -3.705 RESID 186 (L): CA 57.337 57.337 56.318 1.020 RESID 186 (L): CB 42.114 42.114 41.725 0.389 RESID 186 (L): H 8.136 8.136 7.608 0.528 RESID 187 (F): N 114.822 114.822 116.390 -1.568 RESID 187 (F): HA 3.792 3.792 4.638 -0.846 RESID 187 (F): C 176.955 176.955 175.853 1.102 RESID 187 (F): CA 55.108 55.108 56.575 -1.467 RESID 187 (F): CB 35.306 35.306 38.126 -2.820 RESID 187 (F): H 8.383 8.383 7.682 0.701 RESID 188 (S): N 110.000 110.000 114.496 -4.496 RESID 188 (S): HA 4.315 4.315 4.926 -0.611 RESID 188 (S): C 174.521 174.521 173.121 1.400 RESID 188 (S): CA 58.577 58.577 57.430 1.147 RESID 188 (S): CB 64.097 64.097 64.856 -0.759 RESID 188 (S): H 7.224 7.224 7.659 -0.435 RESID 189 (R): N 122.611 122.611 119.565 3.046 RESID 189 (R): HA 4.161 4.161 4.025 0.136 RESID 189 (R): C 174.047 174.047 176.339 -2.292 RESID 189 (R): CA 57.181 57.181 56.736 0.445 RESID 189 (R): CB 31.192 31.192 29.970 1.222 RESID 189 (R): H 7.250 7.250 8.736 -1.486 RESID 190 (E): N 125.134 125.134 123.421 1.713 RESID 190 (E): HA 3.858 3.858 3.979 -0.121 RESID 190 (E): C 178.013 178.013 178.345 -0.332 RESID 190 (E): CA 59.803 59.803 60.099 -0.295 RESID 190 (E): CB 29.301 29.301 29.352 -0.051 RESID 190 (E): H 9.003 9.003 8.910 0.093 RESID 191 (S): N 112.425 112.425 114.443 -2.018 RESID 191 (S): HA 3.728 3.728 3.980 -0.252 RESID 191 (S): C 175.915 175.915 175.445 0.470 RESID 191 (S): CA 60.694 60.694 60.750 -0.056 RESID 191 (S): H 8.447 8.447 8.334 0.113 RESID 192 (F): N 126.030 126.030 118.963 7.067 RESID 192 (F): HA 3.455 3.455 5.004 -1.549 RESID 192 (F): C 176.537 176.537 177.255 -0.718 RESID 192 (F): CA 62.399 62.399 56.955 5.444 RESID 192 (F): CB 40.570 40.570 39.382 1.188 RESID 192 (F): H 6.843 6.843 7.650 -0.807 RESID 193 (K): N 118.657 118.657 121.377 -2.720 RESID 193 (K): HA 3.584 3.584 4.009 -0.425 RESID 193 (K): C 179.194 179.194 178.163 1.031 RESID 193 (K): CA 60.325 60.325 59.681 0.644 RESID 193 (K): CB 32.268 32.268 32.436 -0.168 RESID 193 (K): H 8.176 8.176 8.192 -0.016 RESID 194 (K): N 113.957 113.957 115.337 -1.380 RESID 194 (K): HA 3.999 3.999 4.306 -0.307 RESID 194 (K): C 177.508 177.508 177.744 -0.236 RESID 194 (K): CA 58.029 58.029 57.928 0.100 RESID 194 (K): CB 33.705 33.705 33.162 0.543 RESID 194 (K): H 7.980 7.980 7.647 0.333 RESID 195 (T): N 105.020 105.020 109.791 -4.771 RESID 195 (T): HA 4.135 4.135 4.384 -0.249 RESID 195 (T): C 172.172 172.172 175.497 -3.325 RESID 195 (T): CA 60.781 60.781 62.630 -1.849 RESID 195 (T): CB 70.416 70.416 69.947 0.469 RESID 195 (T): H 6.915 6.915 7.322 -0.407 RESID 196 (R): N 120.967 120.967 123.681 -2.714 RESID 196 (R): HA 3.633 3.633 4.159 -0.526 RESID 196 (R): C 174.829 174.829 176.150 -1.321 RESID 196 (R): CA 54.929 54.929 56.527 -1.598 RESID 196 (R): CB 29.579 29.579 30.735 -1.157 RESID 196 (R): H 6.840 6.840 7.530 -0.690 RESID 197 (A): N 125.988 125.988 129.450 -3.462 RESID 197 (A): HA 3.620 3.620 4.368 -0.748 RESID 197 (A): C 176.655 176.655 176.630 0.025 RESID 197 (A): CA 49.903 49.903 51.933 -2.030 RESID 197 (A): CB 19.320 19.320 20.008 -0.688 RESID 197 (A): H 8.141 8.141 8.151 -0.010 RESID 198 (A): N 125.248 125.248 121.421 3.827 RESID 198 (A): HA 4.036 4.036 4.314 -0.278 RESID 198 (A): C 178.829 178.829 178.253 0.576 RESID 198 (A): CA 52.408 52.408 51.760 0.648 RESID 198 (A): CB 18.181 18.181 19.509 -1.328 RESID 198 (A): H 9.117 9.117 8.580 0.537 RESID 199 (E): N 125.038 125.038 123.662 1.376 RESID 199 (E): HA 4.177 4.177 3.946 0.231 RESID 199 (E): C 178.385 178.385 178.756 -0.371 RESID 199 (E): CA 62.031 62.031 59.212 2.818 RESID 199 (E): CB 28.399 28.399 29.713 -1.315 RESID 199 (E): H 9.882 9.882 8.924 0.958 RESID 200 (E): N 114.747 114.747 118.942 -4.195 RESID 200 (E): HA 3.769 3.769 3.883 -0.114 RESID 200 (E): C 178.560 178.560 178.369 0.191 RESID 200 (E): CA 58.987 58.987 59.033 -0.046 RESID 200 (E): CB 28.130 28.130 28.759 -0.629 RESID 200 (E): H 9.287 9.287 8.729 0.558 RESID 201 (H): N 121.036 121.036 116.308 4.728 RESID 201 (H): HA 4.659 4.659 4.452 0.207 RESID 201 (H): C 178.727 178.727 177.049 1.678 RESID 201 (H): CA 57.886 57.886 58.334 -0.448 RESID 201 (H): CB 30.554 30.554 29.552 1.002 RESID 201 (H): H 7.402 7.402 7.542 -0.140 RESID 202 (V): N 124.600 124.600 120.006 4.594 RESID 202 (V): HA 3.822 3.822 3.659 0.163 RESID 202 (V): CA 66.065 66.065 66.083 -0.018 RESID 202 (V): CB 31.630 31.630 31.862 -0.232 RESID 202 (V): H 7.602 7.602 7.256 0.346 RESID 203 (I): N 118.818 118.818 119.768 -0.950 RESID 203 (I): HA 4.718 4.718 3.712 1.006 RESID 203 (I): C 178.344 178.344 177.558 0.786 RESID 203 (I): CA 66.169 66.169 65.652 0.517 RESID 203 (I): CB 32.556 32.556 37.721 -5.165 RESID 203 (I): H 8.037 8.037 7.365 0.672 RESID 204 (A): N 119.499 119.499 121.029 -1.530 RESID 204 (A): HA 3.949 3.949 4.215 -0.266 RESID 204 (A): C 180.157 180.157 178.800 1.357 RESID 204 (A): CA 54.811 54.811 54.097 0.714 RESID 204 (A): CB 18.505 18.505 17.965 0.540 RESID 204 (A): H 7.783 7.783 8.163 -0.380 RESID 205 (G): N 103.052 103.052 106.302 -3.250 RESID 205 (G): C 176.036 176.036 174.628 1.408 RESID 205 (G): CA 46.224 46.224 44.963 1.261 RESID 205 (G): H 7.631 7.631 7.746 -0.115 RESID 206 (W): N 118.700 118.700 120.463 -1.763 RESID 206 (W): HA 4.512 4.512 4.779 -0.267 RESID 206 (W): CA 58.953 58.953 58.162 0.791 RESID 206 (W): H 7.606 7.606 7.359 0.247 RESID 208 (P): C 175.934 175.934 178.600 -2.666 RESID 208 (P): CA 64.682 64.682 64.751 -0.069 RESID 208 (P): CB 32.811 32.811 31.164 1.647 RESID 209 (K): N 115.918 115.918 118.198 -2.280 RESID 209 (K): HA 4.519 4.519 4.229 0.290 RESID 209 (K): H 7.627 7.627 7.681 -0.054 RESID 210 (V): HA 3.551 3.551 3.819 -0.268 RESID 210 (V): C 179.017 179.017 176.904 2.113 RESID 211 (N): N 115.675 115.675 116.372 -0.697 RESID 211 (N): C 174.428 174.428 175.131 -0.703 RESID 211 (N): CA 52.521 52.521 54.808 -2.287 RESID 211 (N): CB 38.698 38.698 39.632 -0.934 RESID 211 (N): H 8.301 8.301 8.157 0.144 N HA C CA CB H RESID 3 (L): 7.534 -0.539 1.011 1.157 -2.732 0.227 RESID 4 (E): 3.736 0.298 -1.193 -0.430 1.131 -0.899 RESID 5 (I): -5.165 1.209 -1.426 -2.320 2.667 0.268 RESID 6 (C): -2.894 0.140 0.050 0.103 0.547 0.573 RESID 7 (V): -4.292 0.464 -0.984 -0.880 -0.113 -0.325 RESID 8 (K): 0.248 -0.014 -0.020 0.612 0.680 -1.070 RESID 9 (A): 2.861 0.029 -0.959 -0.768 0.360 0.281 RESID 10 (A): 1.938 -0.378 -1.679 0.743 -2.626 0.212 RESID 11 (V): 3.109 0.253 0.198 1.343 -0.145 0.217 RESID 12 (G): 0.748 ----- 0.630 0.028 ----- 0.516 RESID 13 (A): -0.574 -0.004 ----- -0.260 ----- 0.141 RESID 14 (P): ----- -0.317 -0.376 1.516 1.886 ----- RESID 15 (N): -6.510 -0.154 -0.161 -0.723 -3.028 -0.171 RESID 16 (I): 3.672 -0.316 -0.715 -0.932 -3.300 0.592 RESID 17 (L): 6.276 -0.769 -0.955 2.284 0.006 -0.094 RESID 18 (G): 5.306 ----- -1.270 1.566 ----- -0.283 RESID 19 (D): -8.489 -0.405 -0.562 -0.702 3.518 -0.237 RESID 20 (C): -0.071 -0.693 ----- 3.199 ----- -0.031 RESID 21 (P): ----- -0.523 1.276 -0.372 -0.386 ----- RESID 22 (F): 15.344 -0.358 0.848 2.643 0.393 1.433 RESID 23 (C): 6.280 1.318 0.816 1.430 3.204 2.282 RESID 24 (Q): 2.994 0.504 1.831 1.775 ----- 0.309 RESID 25 (R): -1.260 -0.063 -2.320 ----- ----- -0.144 RESID 26 (V): -1.227 -0.087 -1.106 ----- ----- -0.219 RESID 27 (L): 0.175 -0.116 -0.408 ----- ----- 0.846 RESID 28 (L): -1.613 -0.609 -1.198 ----- ----- 1.234 RESID 29 (S): -0.462 -0.474 -2.259 ----- ----- -0.347 RESID 30 (L): -2.337 -0.993 0.461 ----- ----- 0.218 RESID 31 (E): -2.423 0.782 3.247 0.052 -0.052 0.576 RESID 32 (E): 0.757 -0.099 0.342 0.573 -1.193 0.940 RESID 33 (K): -1.693 -0.158 -2.160 -0.248 0.906 -0.089 RESID 34 (K): 0.521 -0.218 -0.804 -0.233 -0.877 -0.055 RESID 35 (I): 6.803 -0.244 ----- 0.357 ----- 0.574 RESID 36 (P): ----- -0.882 0.918 -0.197 0.166 ----- RESID 37 (Y): 1.566 0.113 -1.107 -0.382 0.541 0.148 RESID 38 (K): -0.537 -0.132 -0.942 -0.798 1.339 0.135 RESID 39 (S): 0.008 0.447 -0.200 -1.091 ----- -0.233 RESID 40 (H): -5.853 -0.157 3.773 -0.543 0.429 0.219 RESID 41 (L): -2.087 -0.604 -0.607 0.104 -0.789 0.024 RESID 42 (I): -0.509 0.138 -1.198 -3.865 1.123 0.249 RESID 43 (N): -0.041 0.073 1.320 -2.005 0.126 -0.005 RESID 44 (L): 8.527 -0.227 1.472 1.089 1.046 0.297 RESID 45 (G): 0.106 ----- -0.119 0.280 ----- -0.001 RESID 46 (D): 1.500 -0.148 -1.630 -0.671 -1.540 -0.864 RESID 47 (K): -2.669 -0.830 ----- 1.496 ----- 0.005 RESID 48 (P): ----- -0.090 0.063 -0.832 -0.235 ----- RESID 49 (Q): 3.917 -0.398 0.192 -0.224 -0.684 0.005 RESID 50 (W): -4.990 -0.156 ----- -2.356 -1.851 -0.425 RESID 51 (F): 5.523 -0.375 -2.269 -0.820 0.006 -1.555 RESID 52 (L): 0.305 -0.477 0.323 -1.431 -0.980 -0.888 RESID 53 (E): -3.790 -0.333 -1.430 -0.768 -0.603 -0.531 RESID 54 (I): -2.299 1.064 0.490 -7.621 3.007 -0.380 RESID 55 (S): 0.209 -0.053 ----- -1.223 ----- -0.296 RESID 56 (P): ----- -0.344 1.250 0.611 -0.156 ----- RESID 57 (E): -1.320 -0.324 0.585 0.293 -0.333 0.774 RESID 58 (G): 1.623 ----- -0.773 0.762 ----- 0.708 RESID 59 (K): -1.868 -0.093 2.138 0.173 1.329 -0.781 RESID 60 (V): -5.165 -0.325 ----- 0.064 ----- 0.793 RESID 61 (P): ----- 0.241 -0.276 -0.925 ----- ----- RESID 62 (V): -0.771 -1.130 0.225 1.738 -0.538 -0.463 RESID 63 (V): 4.822 0.896 -1.554 -1.738 2.074 1.021 RESID 64 (K): 0.941 -1.029 -0.254 -0.163 -3.002 -0.488 RESID 65 (I): 1.092 -0.320 -0.782 -1.535 -3.121 0.046 RESID 66 (D): -1.547 ----- -1.129 0.416 -0.245 -0.611 RESID 67 (D): -0.030 -0.307 -0.400 -0.483 -0.685 -0.423 RESID 68 (K): 0.049 -0.192 -1.506 -0.306 1.383 -0.319 RESID 69 (W): -0.695 -0.813 1.451 2.119 -1.979 0.463 RESID 70 (V): 12.826 -0.507 -0.786 2.710 -0.414 0.967 RESID 71 (A): 6.376 0.220 0.335 -1.025 1.931 -0.367 RESID 72 (D): -8.505 -0.841 0.158 3.288 -2.009 -0.107 RESID 73 (S): 5.613 0.932 -0.980 3.100 -32.601 0.886 RESID 74 (D): -0.063 -0.299 0.388 1.165 0.156 -0.299 RESID 75 (V): 6.873 -0.508 1.874 0.352 -2.611 0.114 RESID 76 (I): 2.871 -0.830 1.609 2.024 1.799 1.152 RESID 77 (V): -6.770 -0.403 0.752 2.708 -2.391 0.689 RESID 78 (G): -0.267 ----- 0.509 -0.436 ----- -0.614 RESID 79 (I): 1.905 -0.114 1.691 1.489 ----- 0.151 RESID 80 (L): -4.375 -0.184 0.311 -0.857 0.068 0.854 RESID 81 (E): -0.250 -0.395 -1.462 -0.614 0.496 -0.587 RESID 82 (E): 1.528 -0.319 1.267 0.329 0.323 -0.649 RESID 83 (K): -0.860 -0.477 0.899 1.309 -0.526 0.636 RESID 84 (N): -4.254 0.294 ----- -0.253 ----- -0.090 RESID 85 (P): ----- 0.106 ----- ----- ----- ----- RESID 88 (P): ----- -0.466 1.217 0.507 -0.693 ----- RESID 89 (L): -1.750 -0.108 -0.310 -0.939 2.053 0.946 RESID 90 (A): -0.905 -0.393 0.552 1.647 0.933 -0.889 RESID 91 (T): 3.253 -0.286 ----- 1.679 ----- 1.082 RESID 92 (P): ----- 0.309 ----- ----- ----- ----- RESID 93 (P): ----- -0.455 0.366 3.045 -0.665 ----- RESID 94 (E): -1.367 -0.031 -1.657 -0.818 -1.165 1.079 RESID 95 (F): -0.276 0.607 -2.063 -5.547 1.892 0.096 RESID 96 (A): -1.787 -0.358 -0.503 0.093 0.309 -0.918 RESID 97 (S): -5.259 0.241 -1.838 -3.446 1.379 0.750 RESID 98 (V): 2.685 -0.268 -1.817 -1.474 -1.272 -0.575 RESID 99 (G): 5.586 ----- 1.465 -2.208 ----- 0.294 RESID 100 (S): -0.040 -0.461 0.367 1.130 0.701 -0.171 RESID 101 (K): -1.173 0.324 0.316 -3.084 -1.122 1.460 RESID 102 (I): 3.814 0.488 -0.553 2.935 ----- 0.692 RESID 103 (F): -1.126 ----- ----- 0.579 ----- 1.556 RESID 104 (P): ----- -0.327 1.053 0.312 -1.032 ----- RESID 105 (S): -3.124 -0.071 0.415 0.362 ----- -0.163 RESID 106 (F): 9.106 -0.147 -2.250 1.923 -0.680 0.999 RESID 107 (V): 1.518 -1.667 0.001 1.574 -0.253 0.188 RESID 108 (K): -5.444 -0.267 1.059 -0.109 0.400 -0.657 RESID 109 (F): 0.539 0.381 -0.553 -2.393 -0.002 -0.507 RESID 110 (L): 1.578 -1.057 -0.613 0.599 -1.642 1.025 RESID 111 (K): -5.309 -0.690 0.176 1.123 1.061 -0.478 RESID 112 (S): -0.131 -0.560 3.172 1.744 -1.416 -0.650 RESID 113 (K): 1.829 0.119 -0.836 -0.974 0.040 0.214 RESID 114 (D): -1.403 0.260 ----- -2.390 ----- 0.362 RESID 115 (P): ----- 0.058 1.144 0.322 1.091 ----- RESID 116 (N): -5.945 0.148 0.530 0.274 -0.497 -0.073 RESID 117 (D): -2.112 -0.210 ----- -2.189 ----- -0.814 RESID 118 (G): 3.760 ----- 0.931 -1.107 ----- -0.224 RESID 119 (T): -1.502 -0.280 3.708 0.402 0.017 1.316 RESID 120 (E): 4.317 -0.647 -0.593 0.133 ----- 0.589 RESID 121 (Q): 0.085 0.135 -0.003 2.197 -1.487 0.143 RESID 122 (A): -2.361 -0.033 1.675 0.261 -0.141 0.270 RESID 123 (L): -0.898 0.237 -0.169 0.168 -0.751 -0.106 RESID 124 (L): 0.620 -0.083 0.407 0.392 -0.153 1.077 RESID 125 (E): 0.125 -0.086 -2.923 0.057 3.300 0.400 RESID 126 (E): -0.467 0.504 1.512 0.308 -0.131 -0.803 RESID 127 (L): 2.331 -0.182 0.247 1.482 0.472 0.790 RESID 128 (K): 0.523 -0.101 1.087 -0.118 -0.013 1.386 RESID 129 (A): 0.719 0.245 1.881 -0.018 -0.579 0.463 RESID 130 (L): 2.405 0.050 -1.752 0.089 -0.674 -0.015 RESID 131 (D): 1.165 -0.512 -1.173 1.648 3.172 0.113 RESID 132 (G): -4.667 ----- 0.294 -0.365 ----- 0.189 RESID 133 (H): 0.704 -0.173 0.098 2.722 1.010 -0.192 RESID 134 (L): -1.234 0.096 0.467 -1.407 1.243 0.057 RESID 135 (K): 2.183 -1.243 -1.732 0.355 0.051 0.120 RESID 136 (V): -6.326 0.064 -1.069 -2.286 1.737 -1.186 RESID 137 (H): 0.954 -0.019 -3.150 -2.130 -1.099 0.320 RESID 138 (G): -3.580 ----- ----- 0.119 ----- -1.176 RESID 139 (P): ----- 0.179 -1.059 1.945 2.214 ----- RESID 140 (F): 1.619 0.805 -1.840 -2.855 -0.435 0.083 RESID 141 (I): -3.205 2.218 -0.552 1.737 -2.035 0.562 RESID 142 (A): -1.424 0.535 -1.036 -4.388 -0.041 1.566 RESID 143 (G): 7.470 ----- -0.590 0.372 ----- -0.610 RESID 144 (E): 2.646 -0.494 0.284 1.548 -1.896 -0.000 RESID 145 (K): -0.738 -0.028 0.479 -1.415 0.047 -0.037 RESID 146 (I): 3.315 -0.471 -2.361 -2.168 0.622 -0.607 RESID 147 (T): -5.976 -0.067 -0.170 -0.099 ----- 1.378 RESID 148 (A): -1.770 1.169 -1.095 0.024 0.253 0.896 RESID 149 (V): 4.273 0.729 -1.204 0.479 -0.278 0.312 RESID 150 (D): -1.591 0.065 -0.995 -0.624 ----- -0.584 RESID 151 (L): -3.374 -0.085 -1.870 -1.487 -2.680 -0.514 RESID 152 (S): -5.733 -0.363 1.785 -1.518 0.249 -0.187 RESID 153 (L): -3.738 -0.733 0.791 -0.153 0.336 0.547 RESID 154 (A): -0.862 0.361 ----- 0.968 ----- 0.498 RESID 155 (P): ----- 0.206 0.485 0.890 2.350 ----- RESID 156 (K): -4.705 -0.427 -0.128 2.631 1.381 -0.853 RESID 157 (L): -1.781 0.609 -1.030 -0.290 -0.121 1.195 RESID 158 (Y): 3.143 0.409 -1.922 -1.507 1.131 0.988 RESID 159 (H): -0.036 0.462 -1.298 4.840 3.176 0.242 RESID 160 (L): -3.826 -0.015 3.773 -0.200 1.132 -1.044 RESID 161 (E): -0.716 -0.133 1.064 0.224 -0.275 0.596 RESID 162 (V): -1.317 -0.202 1.445 -0.727 1.094 0.696 RESID 163 (A): -1.413 0.058 1.075 0.632 -1.069 1.208 RESID 164 (L): -3.924 -0.128 1.878 0.919 -2.547 -0.044 RESID 165 (G): 2.113 ----- -1.011 0.795 ----- -0.226 RESID 166 (H): -2.752 ----- -0.233 0.281 -0.105 0.074 RESID 167 (F): -6.356 -0.452 0.684 1.475 -1.748 0.691 RESID 168 (K): -6.906 0.241 0.112 -0.409 1.544 -0.804 RESID 169 (N): -1.852 -0.062 -1.258 -0.371 -1.500 -1.100 RESID 170 (W): -7.079 0.493 ----- 1.534 ----- -0.557 RESID 171 (P): ----- 0.286 ----- ----- ----- ----- RESID 172 (I): -0.743 0.404 ----- ----- ----- -0.336 RESID 173 (P): ----- -0.405 -0.673 1.749 0.122 ----- RESID 174 (D): 1.411 -0.428 -0.625 -0.121 0.257 -0.808 RESID 175 (N): -4.583 -0.145 1.174 -0.852 -1.692 -0.397 RESID 176 (L): 4.878 -0.316 0.416 -0.093 -1.208 -0.162 RESID 177 (T): -9.310 -0.404 0.747 -2.183 -0.200 -1.018 RESID 178 (H): 0.992 0.148 1.727 -0.006 -1.601 0.550 RESID 179 (V): 4.530 0.109 -1.085 1.606 0.085 1.102 RESID 180 (L): -2.585 -0.134 1.343 0.122 -0.972 -0.043 RESID 181 (N): 1.175 -0.294 -1.714 0.393 0.053 -0.099 RESID 182 (Y): -0.267 0.015 -1.016 -1.396 1.930 -0.657 RESID 183 (I): -1.985 1.047 0.896 2.291 0.320 -0.088 RESID 184 (K): -2.371 -1.026 0.994 -0.249 -0.486 -0.200 RESID 185 (L): 1.814 0.329 0.662 0.097 -0.147 0.016 RESID 186 (L): 1.800 -0.288 -3.705 1.020 0.389 0.528 RESID 187 (F): -1.568 -0.846 1.102 -1.467 -2.820 0.701 RESID 188 (S): -4.496 -0.611 1.400 1.147 -0.759 -0.435 RESID 189 (R): 3.046 0.136 -2.292 0.445 1.222 -1.486 RESID 190 (E): 1.713 -0.121 -0.332 -0.295 -0.051 0.093 RESID 191 (S): -2.018 -0.252 0.470 -0.056 ----- 0.113 RESID 192 (F): 7.067 -1.549 -0.718 5.444 1.188 -0.807 RESID 193 (K): -2.720 -0.425 1.031 0.644 -0.168 -0.016 RESID 194 (K): -1.380 -0.307 -0.236 0.100 0.543 0.333 RESID 195 (T): -4.771 -0.249 -3.325 -1.849 0.469 -0.407 RESID 196 (R): -2.714 -0.526 -1.321 -1.598 -1.157 -0.690 RESID 197 (A): -3.462 -0.748 0.025 -2.030 -0.688 -0.010 RESID 198 (A): 3.827 -0.278 0.576 0.648 -1.328 0.537 RESID 199 (E): 1.376 0.231 -0.371 2.818 -1.315 0.958 RESID 200 (E): -4.195 -0.114 0.191 -0.046 -0.629 0.558 RESID 201 (H): 4.728 0.207 1.678 -0.448 1.002 -0.140 RESID 202 (V): 4.594 0.163 ----- -0.018 -0.232 0.346 RESID 203 (I): -0.950 1.006 0.786 0.517 -5.165 0.672 RESID 204 (A): -1.530 -0.266 1.357 0.714 0.540 -0.380 RESID 205 (G): -3.250 ----- 1.408 1.261 ----- -0.115 RESID 206 (W): -1.763 -0.267 ----- 0.791 ----- 0.247 RESID 208 (P): ----- ----- -2.666 -0.069 1.647 ----- RESID 209 (K): -2.280 0.290 ----- ----- ----- -0.054 RESID 210 (V): ----- -0.268 2.113 ----- ----- ----- RESID 211 (N): -0.697 ----- -0.703 -2.287 -0.934 0.144 DATA CS_STAT_INFO N RMS: 3.802 ppm Count: 188 Average Difference: 0.179 +/- 3.808 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 212 Average Difference: 0.079 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 185 Average Difference: 0.089 +/- 1.364 ppm DATA CS_STAT_INFO CA RMS: 1.632 ppm Count: 195 Average Difference: -0.065 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 2.964 ppm Count: 159 Average Difference: 0.298 +/- 2.958 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 188 Average Difference: -0.096 +/- 0.661 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.922 -1.074 RESID 2 (A): C 173.222 173.222 175.143 -1.921 RESID 2 (A): CA 51.367 51.367 51.635 -0.268 RESID 2 (A): CB 17.444 17.444 21.741 -4.296 RESID 3 (L): N 122.319 122.319 119.349 2.970 RESID 3 (L): HA 4.444 4.444 5.003 -0.559 RESID 3 (L): C 175.857 175.857 175.489 0.368 RESID 3 (L): CA 55.803 55.803 53.997 1.806 RESID 3 (L): CB 42.463 42.463 46.337 -3.874 RESID 3 (L): H 8.213 8.213 8.213 0.000 RESID 4 (E): N 122.191 122.191 119.329 2.862 RESID 4 (E): HA 5.388 5.388 5.266 0.122 RESID 4 (E): C 174.434 174.434 175.131 -0.697 RESID 4 (E): CA 54.926 54.926 55.097 -0.171 RESID 4 (E): CB 33.875 33.875 33.659 0.216 RESID 4 (E): H 7.559 7.559 8.524 -0.965 RESID 5 (I): N 118.743 118.743 125.684 -6.941 RESID 5 (I): HA 5.698 5.698 4.465 1.233 RESID 5 (I): C 173.632 173.632 174.713 -1.081 RESID 5 (I): CA 57.956 57.956 60.429 -2.473 RESID 5 (I): CB 42.474 42.474 41.013 1.462 RESID 5 (I): H 8.926 8.926 8.912 0.014 RESID 6 (C): N 124.294 124.294 126.862 -2.568 RESID 6 (C): HA 5.635 5.635 5.355 0.280 RESID 6 (C): C 174.149 174.149 173.844 0.305 RESID 6 (C): CA 57.738 57.738 57.498 0.240 RESID 6 (C): CB 29.415 29.415 28.916 0.499 RESID 6 (C): H 9.212 9.212 8.707 0.505 RESID 7 (V): N 112.896 112.896 120.444 -7.548 RESID 7 (V): HA 5.021 5.021 4.667 0.354 RESID 7 (V): C 172.892 172.892 174.318 -1.426 RESID 7 (V): CA 58.150 58.150 58.801 -0.651 RESID 7 (V): CB 35.177 35.177 35.790 -0.613 RESID 7 (V): H 8.603 8.603 8.513 0.090 RESID 8 (K): N 122.147 122.147 123.747 -1.600 RESID 8 (K): HA 4.180 4.180 4.327 -0.147 RESID 8 (K): C 176.317 176.317 176.387 -0.070 RESID 8 (K): CA 57.123 57.123 56.919 0.204 RESID 8 (K): CB 33.884 33.884 32.697 1.187 RESID 8 (K): H 7.056 7.056 8.680 -1.624 RESID 9 (A): N 131.173 131.173 128.579 2.594 RESID 9 (A): HA 4.375 4.375 4.645 -0.270 RESID 9 (A): C 176.185 176.185 177.702 -1.517 RESID 9 (A): CA 50.563 50.563 51.074 -0.511 RESID 9 (A): CB 19.909 19.909 19.863 0.046 RESID 9 (A): H 8.522 8.522 8.051 0.471 RESID 10 (A): N 123.972 123.972 123.251 0.721 RESID 10 (A): HA 3.816 3.816 4.268 -0.452 RESID 10 (A): C 175.228 175.228 177.323 -2.095 RESID 10 (A): CA 52.434 52.434 51.912 0.522 RESID 10 (A): CB 16.315 16.315 18.967 -2.652 RESID 10 (A): H 8.300 8.300 8.074 0.226 RESID 11 (V): N 126.998 126.998 125.987 1.011 RESID 11 (V): HA 4.015 4.015 3.722 0.293 RESID 11 (V): C 176.595 176.595 175.964 0.631 RESID 11 (V): CA 65.137 65.137 63.722 1.415 RESID 11 (V): CB 30.902 30.902 30.287 0.615 RESID 11 (V): H 8.891 8.891 8.868 0.023 RESID 12 (G): N 115.319 115.319 114.835 0.484 RESID 12 (G): C 173.856 173.856 173.355 0.501 RESID 12 (G): CA 44.932 44.932 44.978 -0.046 RESID 12 (G): H 8.724 8.724 7.872 0.852 RESID 13 (A): N 122.777 122.777 123.252 -0.475 RESID 13 (A): HA 4.606 4.606 4.647 -0.041 RESID 13 (A): CA 50.275 50.275 50.007 0.268 RESID 13 (A): H 7.484 7.484 7.247 0.237 RESID 14 (P): HA 4.210 4.210 4.494 -0.284 RESID 14 (P): C 175.142 175.142 175.391 -0.249 RESID 14 (P): CA 64.241 64.241 62.730 1.511 RESID 14 (P): CB 32.002 32.002 29.991 2.011 RESID 15 (N): N 113.015 113.015 119.195 -6.180 RESID 15 (N): HA 4.669 4.669 4.869 -0.200 RESID 15 (N): C 173.734 173.734 174.174 -0.440 RESID 15 (N): CA 52.463 52.463 53.444 -0.981 RESID 15 (N): CB 38.029 38.029 40.808 -2.779 RESID 15 (N): H 8.118 8.118 8.391 -0.273 RESID 16 (I): N 123.096 123.096 118.636 4.460 RESID 16 (I): HA 4.120 4.120 4.321 -0.201 RESID 16 (I): C 173.791 173.791 174.626 -0.835 RESID 16 (I): CA 59.097 59.097 59.813 -0.716 RESID 16 (I): CB 39.026 39.026 41.968 -2.942 RESID 16 (I): H 8.103 8.103 7.422 0.681 RESID 17 (L): N 127.361 127.361 122.768 4.593 RESID 17 (L): HA 3.671 3.671 4.430 -0.759 RESID 17 (L): C 174.960 174.960 177.199 -2.239 RESID 17 (L): CA 57.165 57.165 55.178 1.987 RESID 17 (L): CB 42.017 42.017 41.181 0.835 RESID 17 (L): H 8.164 8.164 8.788 -0.624 RESID 18 (G): N 111.499 111.499 108.912 2.587 RESID 18 (G): C 171.844 171.844 172.860 -1.016 RESID 18 (G): CA 44.740 44.740 43.114 1.626 RESID 18 (G): H 7.777 7.777 8.073 -0.296 RESID 19 (D): N 111.392 111.392 121.497 -10.105 RESID 19 (D): HA 4.434 4.434 4.850 -0.416 RESID 19 (D): C 175.221 175.221 175.150 0.071 RESID 19 (D): CA 53.177 53.177 55.142 -1.965 RESID 19 (D): CB 43.313 43.313 40.428 2.885 RESID 19 (D): H 8.337 8.337 8.708 -0.371 RESID 20 (C): N 125.162 125.162 124.674 0.488 RESID 20 (C): HA 4.515 4.515 4.784 -0.269 RESID 20 (C): CA 58.197 58.197 56.499 1.698 RESID 20 (C): H 7.851 7.851 7.785 0.066 RESID 21 (P): HA 4.025 4.025 4.230 -0.205 RESID 21 (P): C 178.610 178.610 177.578 1.032 RESID 21 (P): CA 64.429 64.429 65.035 -0.606 RESID 21 (P): CB 31.806 31.806 31.658 0.148 RESID 22 (F): N 130.369 130.369 116.426 13.943 RESID 22 (F): HA 4.170 4.170 4.437 -0.267 RESID 22 (F): C 178.858 178.858 177.781 1.077 RESID 22 (F): CA 61.118 61.118 60.660 0.458 RESID 22 (F): CB 37.816 37.816 37.148 0.668 RESID 22 (F): H 9.171 9.171 7.136 2.035 RESID 23 (C): N 126.329 126.329 121.142 5.187 RESID 23 (C): HA 5.487 5.487 4.098 1.389 RESID 23 (C): C 177.495 177.495 176.482 1.013 RESID 23 (C): CA 64.160 64.160 62.585 1.575 RESID 23 (C): CB 29.302 29.302 27.089 2.213 RESID 23 (C): H 10.200 10.200 8.410 1.790 RESID 24 (Q): N 119.585 119.585 118.749 0.836 RESID 24 (Q): HA 4.694 4.694 4.040 0.654 RESID 24 (Q): C 180.149 180.149 178.621 1.528 RESID 24 (Q): CA 59.793 59.793 58.695 1.098 RESID 24 (Q): H 8.490 8.490 8.110 0.380 RESID 25 (R): N 118.568 118.568 121.433 -2.865 RESID 25 (R): HA 4.289 4.289 4.289 0.000 RESID 25 (R): C 176.331 176.331 178.762 -2.431 RESID 25 (R): H 7.476 7.476 7.786 -0.310 RESID 26 (V): N 118.806 118.806 117.085 1.721 RESID 26 (V): HA 3.658 3.658 4.051 -0.393 RESID 26 (V): C 176.818 176.818 178.158 -1.340 RESID 26 (V): H 7.165 7.165 7.626 -0.461 RESID 27 (L): N 119.846 119.846 121.859 -2.013 RESID 27 (L): HA 3.688 3.688 3.805 -0.117 RESID 27 (L): C 178.651 178.651 178.827 -0.176 RESID 27 (L): H 8.147 8.147 7.412 0.735 RESID 28 (L): N 117.145 117.145 119.965 -2.820 RESID 28 (L): HA 3.681 3.681 4.018 -0.337 RESID 28 (L): C 178.526 178.526 178.303 0.223 RESID 28 (L): H 9.178 9.178 8.187 0.991 RESID 29 (S): N 114.735 114.735 115.272 -0.537 RESID 29 (S): HA 3.757 3.757 4.076 -0.319 RESID 29 (S): C 174.586 174.586 176.569 -1.983 RESID 29 (S): H 7.258 7.258 7.659 -0.401 RESID 30 (L): N 120.722 120.722 121.651 -0.929 RESID 30 (L): HA 3.102 3.102 4.223 -1.121 RESID 30 (L): C 179.040 179.040 178.841 0.199 RESID 30 (L): H 7.821 7.821 7.214 0.607 RESID 31 (E): N 115.934 115.934 118.632 -2.698 RESID 31 (E): HA 4.937 4.937 4.174 0.763 RESID 31 (E): C 181.549 181.549 179.055 2.494 RESID 31 (E): CA 58.679 58.679 58.874 -0.195 RESID 31 (E): CB 29.437 29.437 29.292 0.145 RESID 31 (E): H 8.321 8.321 7.987 0.334 RESID 32 (E): N 118.896 118.896 119.727 -0.831 RESID 32 (E): HA 3.933 3.933 4.087 -0.154 RESID 32 (E): C 178.135 178.135 178.470 -0.335 RESID 32 (E): CA 58.963 58.963 58.190 0.773 RESID 32 (E): CB 28.669 28.669 29.434 -0.765 RESID 32 (E): H 8.709 8.709 7.884 0.825 RESID 33 (K): N 114.721 114.721 116.249 -1.528 RESID 33 (K): HA 4.072 4.072 4.207 -0.135 RESID 33 (K): C 174.459 174.459 175.651 -1.192 RESID 33 (K): CA 56.231 56.231 56.579 -0.348 RESID 33 (K): CB 33.877 33.877 32.747 1.130 RESID 33 (K): H 7.491 7.491 7.546 -0.055 RESID 34 (K): N 116.758 116.758 116.107 0.651 RESID 34 (K): HA 3.776 3.776 4.022 -0.246 RESID 34 (K): C 175.711 175.711 176.477 -0.766 RESID 34 (K): CA 56.894 56.894 57.011 -0.117 RESID 34 (K): CB 28.836 28.836 29.878 -1.042 RESID 34 (K): H 7.663 7.663 7.396 0.267 RESID 35 (I): N 122.098 122.098 114.893 7.205 RESID 35 (I): HA 4.304 4.304 4.604 -0.300 RESID 35 (I): CA 58.622 58.622 58.136 0.486 RESID 35 (I): H 8.080 8.080 7.689 0.391 RESID 36 (P): HA 3.630 3.630 4.570 -0.940 RESID 36 (P): C 176.140 176.140 175.552 0.588 RESID 36 (P): CA 62.719 62.719 62.521 0.198 RESID 36 (P): CB 32.369 32.369 32.859 -0.490 RESID 37 (Y): N 116.131 116.131 113.713 2.418 RESID 37 (Y): HA 5.330 5.330 5.266 0.064 RESID 37 (Y): C 173.387 173.387 174.240 -0.853 RESID 37 (Y): CA 55.470 55.470 55.420 0.049 RESID 37 (Y): CB 41.591 41.591 41.038 0.553 RESID 37 (Y): H 7.800 7.800 7.631 0.169 RESID 38 (K): N 121.946 121.946 121.299 0.647 RESID 38 (K): HA 4.431 4.431 4.684 -0.253 RESID 38 (K): C 174.738 174.738 175.438 -0.700 RESID 38 (K): CA 54.361 54.361 55.748 -1.387 RESID 38 (K): CB 34.923 34.923 34.441 0.482 RESID 38 (K): H 8.503 8.503 8.689 -0.186 RESID 39 (S): N 120.077 120.077 116.607 3.470 RESID 39 (S): HA 5.385 5.385 5.485 -0.100 RESID 39 (S): C 173.918 173.918 173.452 0.466 RESID 39 (S): CA 56.397 56.397 57.067 -0.670 RESID 39 (S): H 8.582 8.582 8.547 0.035 RESID 40 (H): N 122.433 122.433 127.838 -5.405 RESID 40 (H): HA 4.869 4.869 4.822 0.047 RESID 40 (H): C 177.411 177.411 173.331 4.080 RESID 40 (H): CA 54.135 54.135 54.269 -0.134 RESID 40 (H): CB 31.834 31.834 32.566 -0.732 RESID 40 (H): H 9.181 9.181 8.975 0.206 RESID 41 (L): N 124.941 124.941 128.064 -3.123 RESID 41 (L): HA 4.212 4.212 4.638 -0.426 RESID 41 (L): C 176.019 176.019 176.402 -0.383 RESID 41 (L): CA 54.091 54.091 53.725 0.366 RESID 41 (L): CB 41.484 41.484 41.611 -0.127 RESID 41 (L): H 8.962 8.962 8.944 0.017 RESID 42 (I): N 125.196 125.196 125.974 -0.778 RESID 42 (I): HA 3.872 3.872 3.838 0.034 RESID 42 (I): C 174.635 174.635 174.981 -0.346 RESID 42 (I): CA 57.216 57.216 58.928 -1.712 RESID 42 (I): CB 39.117 39.117 35.755 3.362 RESID 42 (I): H 9.004 9.004 8.768 0.236 RESID 43 (N): N 127.683 127.683 126.684 0.999 RESID 43 (N): HA 4.656 4.656 4.493 0.163 RESID 43 (N): C 176.253 176.253 175.443 0.810 RESID 43 (N): CA 50.962 50.962 52.964 -2.002 RESID 43 (N): CB 36.858 36.858 37.832 -0.974 RESID 43 (N): H 8.886 8.886 8.256 0.630 RESID 44 (L): N 125.852 125.852 122.277 3.575 RESID 44 (L): HA 3.699 3.699 4.008 -0.309 RESID 44 (L): C 177.784 177.784 176.670 1.114 RESID 44 (L): CA 56.673 56.673 55.369 1.304 RESID 44 (L): CB 40.064 40.064 39.113 0.951 RESID 44 (L): H 8.334 8.334 8.058 0.276 RESID 45 (G): N 105.251 105.251 104.531 0.720 RESID 45 (G): C 173.363 173.363 173.454 -0.091 RESID 45 (G): CA 45.032 45.032 44.419 0.613 RESID 45 (G): H 8.057 8.057 8.224 -0.167 RESID 46 (D): N 122.673 122.673 120.408 2.265 RESID 46 (D): HA 4.514 4.514 4.500 0.014 RESID 46 (D): C 173.785 173.785 175.505 -1.720 RESID 46 (D): CA 52.786 52.786 54.019 -1.233 RESID 46 (D): CB 39.985 39.985 40.606 -0.621 RESID 46 (D): H 7.352 7.352 8.402 -1.050 RESID 47 (K): N 123.186 123.186 125.104 -1.918 RESID 47 (K): HA 3.955 3.955 4.896 -0.941 RESID 47 (K): CA 55.241 55.241 53.488 1.753 RESID 47 (K): H 8.417 8.417 7.822 0.595 RESID 48 (P): HA 4.450 4.450 4.463 -0.013 RESID 48 (P): C 177.591 177.591 177.793 -0.202 RESID 48 (P): CA 61.590 61.590 62.637 -1.047 RESID 48 (P): CB 32.544 32.544 32.716 -0.172 RESID 49 (Q): N 123.601 123.601 120.037 3.564 RESID 49 (Q): HA 3.692 3.692 4.093 -0.401 RESID 49 (Q): C 178.311 178.311 178.321 -0.010 RESID 49 (Q): CA 59.294 59.294 59.603 -0.309 RESID 49 (Q): CB 27.497 27.497 28.222 -0.725 RESID 49 (Q): H 8.874 8.874 8.915 -0.041 RESID 50 (W): N 114.994 114.994 119.870 -4.876 RESID 50 (W): HA 4.132 4.132 4.378 -0.246 RESID 50 (W): CA 58.508 58.508 60.508 -2.000 RESID 50 (W): CB 26.997 26.997 29.116 -2.119 RESID 50 (W): H 7.970 7.970 8.474 -0.504 RESID 51 (F): N 122.480 122.480 118.804 3.676 RESID 51 (F): HA 3.400 3.400 3.845 -0.445 RESID 51 (F): C 175.345 175.345 176.585 -1.240 RESID 51 (F): CA 59.355 59.355 59.757 -0.402 RESID 51 (F): CB 38.476 38.476 39.291 -0.815 RESID 51 (F): H 5.898 5.898 7.847 -1.949 RESID 52 (L): N 120.486 120.486 119.647 0.839 RESID 52 (L): HA 3.506 3.506 3.789 -0.283 RESID 52 (L): C 178.694 178.694 178.074 0.620 RESID 52 (L): CA 55.953 55.953 57.049 -1.096 RESID 52 (L): CB 40.775 40.775 41.619 -0.844 RESID 52 (L): H 7.023 7.023 8.065 -1.042 RESID 53 (E): N 115.068 115.068 118.135 -3.067 RESID 53 (E): HA 3.744 3.744 3.929 -0.185 RESID 53 (E): C 177.190 177.190 177.224 -0.034 RESID 53 (E): CA 58.228 58.228 58.702 -0.473 RESID 53 (E): CB 29.441 29.441 29.834 -0.393 RESID 53 (E): H 7.178 7.178 7.546 -0.368 RESID 54 (I): N 115.822 115.822 115.804 0.018 RESID 54 (I): HA 3.991 3.991 2.808 1.183 RESID 54 (I): C 176.523 176.523 175.623 0.900 RESID 54 (I): CA 55.349 55.349 61.536 -6.187 RESID 54 (I): CB 41.426 41.426 38.211 3.215 RESID 54 (I): H 6.613 6.613 6.664 -0.051 RESID 55 (S): N 113.054 113.054 115.341 -2.287 RESID 55 (S): HA 4.421 4.421 4.221 0.200 RESID 55 (S): CA 53.131 53.131 55.247 -2.116 RESID 55 (S): H 7.349 7.349 7.134 0.215 RESID 56 (P): HA 4.253 4.253 4.201 0.052 RESID 56 (P): C 178.505 178.505 177.139 1.366 RESID 56 (P): CA 64.897 64.897 64.438 0.459 RESID 56 (P): CB 32.053 32.053 31.938 0.115 RESID 57 (E): N 114.958 114.958 114.005 0.953 RESID 57 (E): HA 4.143 4.143 4.426 -0.283 RESID 57 (E): C 177.257 177.257 176.960 0.297 RESID 57 (E): CA 56.067 56.067 55.634 0.433 RESID 57 (E): CB 29.651 29.651 30.189 -0.538 RESID 57 (E): H 8.398 8.398 8.085 0.313 RESID 58 (G): N 109.464 109.464 108.283 1.181 RESID 58 (G): C 173.105 173.105 174.089 -0.984 RESID 58 (G): CA 46.463 46.463 46.004 0.459 RESID 58 (G): H 8.425 8.425 7.847 0.578 RESID 59 (K): N 117.040 117.040 119.292 -2.252 RESID 59 (K): HA 4.298 4.298 4.774 -0.476 RESID 59 (K): C 175.997 175.997 174.751 1.246 RESID 59 (K): CA 56.030 56.030 55.310 0.720 RESID 59 (K): CB 34.302 34.302 33.239 1.063 RESID 59 (K): H 6.747 6.747 7.938 -1.191 RESID 60 (V): N 109.975 109.975 115.654 -5.679 RESID 60 (V): HA 4.318 4.318 4.817 -0.499 RESID 60 (V): CA 58.159 58.159 58.229 -0.070 RESID 60 (V): H 7.883 7.883 7.606 0.277 RESID 61 (P): HA 5.202 5.202 4.996 0.206 RESID 61 (P): C 175.919 175.919 176.666 -0.747 RESID 61 (P): CA 61.583 61.583 63.096 -1.512 RESID 62 (V): N 113.035 113.035 114.347 -1.312 RESID 62 (V): HA 3.963 3.963 4.982 -1.019 RESID 62 (V): C 174.919 174.919 174.158 0.761 RESID 62 (V): CA 60.500 60.500 59.374 1.126 RESID 62 (V): CB 35.179 35.179 36.246 -1.067 RESID 62 (V): H 7.569 7.569 8.476 -0.907 RESID 63 (V): N 124.000 124.000 115.763 8.237 RESID 63 (V): HA 5.307 5.307 5.000 0.307 RESID 63 (V): C 172.715 172.715 174.532 -1.817 RESID 63 (V): CA 59.545 59.545 60.242 -0.697 RESID 63 (V): CB 35.907 35.907 34.777 1.130 RESID 63 (V): H 9.122 9.122 8.524 0.598 RESID 64 (K): N 130.388 130.388 125.773 4.615 RESID 64 (K): HA 4.067 4.067 5.340 -1.273 RESID 64 (K): C 174.781 174.781 175.435 -0.654 RESID 64 (K): CA 54.922 54.922 55.069 -0.147 RESID 64 (K): CB 30.886 30.886 35.913 -5.027 RESID 64 (K): H 8.208 8.208 8.860 -0.652 RESID 65 (I): N 128.922 128.922 125.814 3.108 RESID 65 (I): HA 4.019 4.019 4.453 -0.434 RESID 65 (I): C 174.635 174.635 175.002 -0.367 RESID 65 (I): CA 59.785 59.785 60.329 -0.544 RESID 65 (I): CB 35.970 35.970 38.565 -2.595 RESID 65 (I): H 8.626 8.626 9.040 -0.414 RESID 66 (D): N 127.369 127.369 128.603 -1.234 RESID 66 (D): C 174.467 174.467 175.135 -0.668 RESID 66 (D): CA 56.148 56.148 55.405 0.743 RESID 66 (D): CB 38.893 38.893 40.590 -1.697 RESID 66 (D): H 8.866 8.866 9.171 -0.305 RESID 67 (D): N 113.944 113.944 114.710 -0.766 RESID 67 (D): HA 4.070 4.070 4.401 -0.331 RESID 67 (D): C 174.427 174.427 175.365 -0.938 RESID 67 (D): CA 55.156 55.156 55.880 -0.724 RESID 67 (D): CB 40.421 40.421 40.702 -0.281 RESID 67 (D): H 8.434 8.434 8.771 -0.337 RESID 68 (K): N 119.956 119.956 118.150 1.806 RESID 68 (K): HA 4.572 4.572 4.841 -0.269 RESID 68 (K): C 174.040 174.040 174.976 -0.936 RESID 68 (K): CA 54.676 54.676 55.354 -0.678 RESID 68 (K): CB 35.489 35.489 35.559 -0.070 RESID 68 (K): H 7.577 7.577 7.671 -0.094 RESID 69 (W): N 122.853 122.853 119.467 3.386 RESID 69 (W): HA 4.854 4.854 5.720 -0.866 RESID 69 (W): C 176.556 176.556 174.200 2.356 RESID 69 (W): CA 56.882 56.882 55.394 1.488 RESID 69 (W): CB 28.888 28.888 32.160 -3.272 RESID 69 (W): H 8.687 8.687 8.051 0.636 RESID 70 (V): N 127.990 127.990 113.930 14.060 RESID 70 (V): HA 4.129 4.129 4.546 -0.417 RESID 70 (V): C 173.745 173.745 174.324 -0.579 RESID 70 (V): CA 62.587 62.587 60.026 2.561 RESID 70 (V): CB 34.259 34.259 34.955 -0.695 RESID 70 (V): H 9.547 9.547 8.584 0.963 RESID 71 (A): N 129.558 129.558 124.250 5.308 RESID 71 (A): HA 4.967 4.967 4.824 0.143 RESID 71 (A): C 176.223 176.223 177.421 -1.198 RESID 71 (A): CA 50.761 50.761 52.016 -1.254 RESID 71 (A): CB 21.705 21.705 19.463 2.242 RESID 71 (A): H 8.255 8.255 8.552 -0.297 RESID 72 (D): N 111.587 111.587 119.363 -7.776 RESID 72 (D): HA 4.074 4.074 4.408 -0.334 RESID 72 (D): C 177.047 177.047 177.967 -0.920 RESID 72 (D): CA 56.238 56.238 54.715 1.523 RESID 72 (D): CB 40.919 40.919 40.950 -0.031 RESID 72 (D): H 7.976 7.976 8.144 -0.168 RESID 73 (S): N 121.884 121.884 114.738 7.146 RESID 73 (S): HA 4.703 4.703 4.197 0.506 RESID 73 (S): C 174.737 174.737 175.847 -1.110 RESID 73 (S): CA 63.512 63.512 61.462 2.050 RESID 73 (S): CB 29.925 29.925 63.333 -33.408 RESID 73 (S): H 9.236 9.236 8.747 0.489 RESID 74 (D): N 120.812 120.812 121.468 -0.656 RESID 74 (D): HA 4.228 4.228 4.607 -0.379 RESID 74 (D): C 178.633 178.633 178.158 0.475 RESID 74 (D): CA 57.903 57.903 56.405 1.498 RESID 74 (D): CB 40.768 40.768 40.339 0.429 RESID 74 (D): H 8.115 8.115 8.514 -0.399 RESID 75 (V): N 122.478 122.478 119.977 2.501 RESID 75 (V): HA 3.542 3.542 3.767 -0.225 RESID 75 (V): C 179.590 179.590 177.325 2.265 RESID 75 (V): CA 65.454 65.454 65.633 -0.179 RESID 75 (V): CB 29.243 29.243 31.960 -2.717 RESID 75 (V): H 7.368 7.368 7.648 -0.280 RESID 76 (I): N 118.682 118.682 120.891 -2.209 RESID 76 (I): HA 3.090 3.090 3.693 -0.603 RESID 76 (I): C 177.629 177.629 176.972 0.657 RESID 76 (I): CA 65.986 65.986 65.195 0.791 RESID 76 (I): CB 38.893 38.893 38.119 0.774 RESID 76 (I): H 8.717 8.717 7.315 1.402 RESID 77 (V): N 112.358 112.358 118.839 -6.481 RESID 77 (V): HA 3.644 3.644 3.624 0.020 RESID 77 (V): C 178.463 178.463 177.528 0.935 RESID 77 (V): CA 66.791 66.791 66.126 0.665 RESID 77 (V): CB 30.486 30.486 31.552 -1.066 RESID 77 (V): H 7.923 7.923 7.449 0.474 RESID 78 (G): N 108.147 108.147 105.524 2.623 RESID 78 (G): C 176.557 176.557 174.974 1.583 RESID 78 (G): CA 46.996 46.996 46.517 0.479 RESID 78 (G): H 7.373 7.373 7.623 -0.250 RESID 79 (I): N 124.258 124.258 119.157 5.101 RESID 79 (I): HA 3.789 3.789 4.214 -0.425 RESID 79 (I): C 178.569 178.569 176.783 1.786 RESID 79 (I): CA 64.946 64.946 61.946 3.000 RESID 79 (I): H 7.900 7.900 7.804 0.096 RESID 80 (L): N 117.638 117.638 122.091 -4.453 RESID 80 (L): HA 3.721 3.721 3.938 -0.217 RESID 80 (L): C 178.708 178.708 178.436 0.272 RESID 80 (L): CA 57.887 57.887 58.258 -0.371 RESID 80 (L): CB 41.708 41.708 42.084 -0.376 RESID 80 (L): H 8.332 8.332 7.492 0.840 RESID 81 (E): N 117.844 117.844 118.126 -0.282 RESID 81 (E): HA 3.630 3.630 3.922 -0.292 RESID 81 (E): C 177.263 177.263 179.373 -2.110 RESID 81 (E): CA 58.441 58.441 59.416 -0.975 RESID 81 (E): CB 29.607 29.607 28.923 0.684 RESID 81 (E): H 7.444 7.444 7.966 -0.522 RESID 82 (E): N 117.032 117.032 117.413 -0.381 RESID 82 (E): HA 3.860 3.860 4.105 -0.245 RESID 82 (E): C 178.850 178.850 177.837 1.013 RESID 82 (E): CA 58.686 58.686 58.600 0.086 RESID 82 (E): CB 29.866 29.866 29.357 0.509 RESID 82 (E): H 7.352 7.352 8.606 -1.254 RESID 83 (K): N 115.040 115.040 115.651 -0.611 RESID 83 (K): HA 4.012 4.012 4.367 -0.355 RESID 83 (K): C 176.701 176.701 176.465 0.236 RESID 83 (K): CA 57.068 57.068 55.942 1.126 RESID 83 (K): CB 33.157 33.157 32.925 0.232 RESID 83 (K): H 8.178 8.178 7.393 0.785 RESID 84 (N): N 115.812 115.812 120.731 -4.919 RESID 84 (N): HA 5.094 5.094 4.849 0.245 RESID 84 (N): CA 50.993 50.993 51.752 -0.759 RESID 84 (N): H 7.568 7.568 7.613 -0.045 RESID 85 (P): HA 4.522 4.522 4.376 0.146 RESID 88 (P): HA 4.404 4.404 4.743 -0.339 RESID 88 (P): C 177.373 177.373 175.679 1.694 RESID 88 (P): CA 63.203 63.203 62.259 0.944 RESID 88 (P): CB 32.108 32.108 31.281 0.827 RESID 89 (L): N 122.635 122.635 121.596 1.039 RESID 89 (L): HA 4.527 4.527 4.172 0.355 RESID 89 (L): C 175.965 175.965 176.686 -0.721 RESID 89 (L): CA 53.265 53.265 55.465 -2.200 RESID 89 (L): CB 44.294 44.294 41.510 2.784 RESID 89 (L): H 9.718 9.718 7.403 2.315 RESID 90 (A): N 122.752 122.752 127.145 -4.393 RESID 90 (A): HA 4.026 4.026 4.568 -0.542 RESID 90 (A): C 177.874 177.874 176.830 1.044 RESID 90 (A): CA 53.715 53.715 51.771 1.944 RESID 90 (A): CB 18.560 18.560 19.438 -0.878 RESID 90 (A): H 7.170 7.170 8.373 -1.203 RESID 91 (T): N 122.865 122.865 116.929 5.936 RESID 91 (T): HA 4.369 4.369 4.289 0.080 RESID 91 (T): CA 61.192 61.192 61.128 0.064 RESID 91 (T): H 8.714 8.714 7.801 0.913 RESID 92 (P): HA 5.148 5.148 4.845 0.303 RESID 93 (P): HA 4.065 4.065 4.443 -0.378 RESID 93 (P): C 178.504 178.504 177.890 0.614 RESID 93 (P): CA 65.229 65.229 62.492 2.737 RESID 93 (P): CB 31.823 31.823 32.277 -0.454 RESID 94 (E): N 117.719 117.719 118.865 -1.146 RESID 94 (E): HA 3.924 3.924 3.966 -0.042 RESID 94 (E): C 177.340 177.340 179.074 -1.734 RESID 94 (E): CA 58.483 58.483 59.259 -0.776 RESID 94 (E): CB 27.860 27.860 28.991 -1.131 RESID 94 (E): H 9.612 9.612 8.393 1.219 RESID 95 (F): N 117.543 117.543 116.989 0.554 RESID 95 (F): HA 4.948 4.948 4.221 0.727 RESID 95 (F): C 175.509 175.509 177.845 -2.336 RESID 95 (F): CA 54.683 54.683 60.260 -5.577 RESID 95 (F): CB 40.003 40.003 37.911 2.092 RESID 95 (F): H 7.890 7.890 7.679 0.211 RESID 96 (A): N 119.931 119.931 121.377 -1.446 RESID 96 (A): HA 3.799 3.799 4.152 -0.353 RESID 96 (A): C 178.386 178.386 179.103 -0.717 RESID 96 (A): CA 55.419 55.419 54.667 0.752 RESID 96 (A): CB 18.822 18.822 18.876 -0.054 RESID 96 (A): H 7.194 7.194 7.717 -0.523 RESID 97 (S): N 109.667 109.667 115.392 -5.725 RESID 97 (S): HA 4.510 4.510 4.246 0.264 RESID 97 (S): C 175.082 175.082 176.150 -1.068 RESID 97 (S): CA 57.679 57.679 61.180 -3.501 RESID 97 (S): CB 63.729 63.729 62.682 1.047 RESID 97 (S): H 8.379 8.379 7.725 0.654 RESID 98 (V): N 126.440 126.440 121.130 5.310 RESID 98 (V): HA 3.441 3.441 3.773 -0.332 RESID 98 (V): C 176.681 176.681 178.368 -1.687 RESID 98 (V): CA 64.899 64.899 65.617 -0.718 RESID 98 (V): CB 30.148 30.148 31.570 -1.422 RESID 98 (V): H 7.190 7.190 8.021 -0.831 RESID 99 (G): N 113.063 113.063 107.335 5.728 RESID 99 (G): C 177.175 177.175 175.826 1.349 RESID 99 (G): CA 45.430 45.430 47.536 -2.106 RESID 99 (G): H 8.628 8.628 8.139 0.489 RESID 100 (S): N 116.309 116.309 116.248 0.061 RESID 100 (S): HA 3.964 3.964 4.354 -0.390 RESID 100 (S): C 176.123 176.123 175.934 0.189 RESID 100 (S): CA 61.835 61.835 60.969 0.865 RESID 100 (S): CB 63.268 63.268 62.827 0.441 RESID 100 (S): H 7.899 7.899 8.054 -0.155 RESID 101 (K): N 119.823 119.823 121.180 -1.357 RESID 101 (K): HA 4.489 4.489 4.274 0.215 RESID 101 (K): C 178.306 178.306 178.141 0.165 RESID 101 (K): CA 55.992 55.992 58.560 -2.568 RESID 101 (K): CB 31.858 31.858 32.773 -0.915 RESID 101 (K): H 9.026 9.026 7.735 1.291 RESID 102 (I): N 123.208 123.208 121.173 2.035 RESID 102 (I): HA 4.196 4.196 3.864 0.332 RESID 102 (I): C 176.462 176.462 177.389 -0.927 RESID 102 (I): CA 66.851 66.851 64.444 2.408 RESID 102 (I): H 7.902 7.902 7.439 0.463 RESID 103 (F): N 119.708 119.708 120.254 -0.546 RESID 103 (F): CA 63.818 63.818 63.829 -0.011 RESID 103 (F): H 9.664 9.664 7.903 1.761 RESID 104 (P): HA 3.815 3.815 4.257 -0.442 RESID 104 (P): C 179.640 179.640 178.498 1.142 RESID 104 (P): CA 65.727 65.727 65.182 0.545 RESID 104 (P): CB 30.011 30.011 30.973 -0.962 RESID 105 (S): N 113.094 113.094 116.606 -3.512 RESID 105 (S): HA 4.097 4.097 4.217 -0.120 RESID 105 (S): C 176.990 176.990 176.401 0.589 RESID 105 (S): CA 62.385 62.385 62.294 0.091 RESID 105 (S): H 7.191 7.191 7.648 -0.457 RESID 106 (F): N 128.207 128.207 118.736 9.471 RESID 106 (F): HA 4.336 4.336 4.488 -0.152 RESID 106 (F): C 174.640 174.640 176.517 -1.877 RESID 106 (F): CA 59.637 59.637 58.818 0.819 RESID 106 (F): CB 36.845 36.845 37.777 -0.932 RESID 106 (F): H 8.767 8.767 7.341 1.426 RESID 107 (V): N 122.668 122.668 122.414 0.254 RESID 107 (V): HA 1.926 1.926 3.337 -1.411 RESID 107 (V): C 177.013 177.013 177.528 -0.515 RESID 107 (V): CA 66.785 66.785 66.569 0.216 RESID 107 (V): CB 31.227 31.227 31.322 -0.095 RESID 107 (V): H 7.656 7.656 6.821 0.835 RESID 108 (K): N 115.475 115.475 120.378 -4.903 RESID 108 (K): HA 3.670 3.670 3.940 -0.270 RESID 108 (K): C 179.042 179.042 178.725 0.317 RESID 108 (K): CA 59.396 59.396 59.786 -0.390 RESID 108 (K): CB 32.539 32.539 32.326 0.213 RESID 108 (K): H 7.124 7.124 8.006 -0.882 RESID 109 (F): N 118.134 118.134 118.744 -0.610 RESID 109 (F): HA 4.685 4.685 4.175 0.510 RESID 109 (F): C 177.169 177.169 177.887 -0.718 RESID 109 (F): CA 57.809 57.809 60.974 -3.165 RESID 109 (F): CB 39.427 39.427 39.088 0.339 RESID 109 (F): H 7.239 7.239 7.663 -0.424 RESID 110 (L): N 121.378 121.378 119.727 1.651 RESID 110 (L): HA 2.948 2.948 4.063 -1.115 RESID 110 (L): C 176.756 176.756 177.592 -0.836 RESID 110 (L): CA 57.958 57.958 57.282 0.676 RESID 110 (L): CB 40.379 40.379 42.148 -1.769 RESID 110 (L): H 8.673 8.673 7.789 0.884 RESID 111 (K): N 111.191 111.191 114.390 -3.199 RESID 111 (K): HA 3.684 3.684 4.276 -0.592 RESID 111 (K): C 175.985 175.985 177.030 -1.045 RESID 111 (K): CA 57.117 57.117 57.132 -0.015 RESID 111 (K): CB 33.039 33.039 32.843 0.197 RESID 111 (K): H 7.099 7.099 7.527 -0.428 RESID 112 (S): N 114.765 114.765 115.736 -0.971 RESID 112 (S): HA 4.018 4.018 4.362 -0.344 RESID 112 (S): C 176.588 176.588 173.582 3.006 RESID 112 (S): CA 58.864 58.864 58.134 0.730 RESID 112 (S): CB 62.564 62.564 63.898 -1.334 RESID 112 (S): H 6.943 6.943 7.378 -0.435 RESID 113 (K): N 128.239 128.239 124.663 3.576 RESID 113 (K): HA 4.578 4.578 4.657 -0.079 RESID 113 (K): C 175.235 175.235 175.348 -0.113 RESID 113 (K): CA 54.420 54.420 54.969 -0.550 RESID 113 (K): CB 32.703 32.703 32.895 -0.192 RESID 113 (K): H 8.918 8.918 8.522 0.396 RESID 114 (D): N 120.988 120.988 122.485 -1.497 RESID 114 (D): HA 5.075 5.075 4.730 0.345 RESID 114 (D): CA 50.164 50.164 52.879 -2.715 RESID 114 (D): H 7.975 7.975 7.745 0.230 RESID 115 (P): HA 4.462 4.462 4.325 0.137 RESID 115 (P): C 177.103 177.103 175.748 1.355 RESID 115 (P): CA 63.487 63.487 63.339 0.148 RESID 115 (P): CB 32.451 32.451 30.636 1.815 RESID 116 (N): N 115.697 115.697 123.181 -7.484 RESID 116 (N): HA 4.930 4.930 4.738 0.192 RESID 116 (N): C 175.666 175.666 174.495 1.171 RESID 116 (N): CA 52.966 52.966 53.561 -0.595 RESID 116 (N): CB 39.101 39.101 39.213 -0.112 RESID 116 (N): H 8.319 8.319 8.180 0.139 RESID 117 (D): N 118.852 118.852 124.729 -5.877 RESID 117 (D): HA 4.291 4.291 4.780 -0.489 RESID 117 (D): CA 54.398 54.398 55.226 -0.828 RESID 117 (D): H 7.623 7.623 8.222 -0.599 RESID 118 (G): N 108.732 108.732 108.716 0.016 RESID 118 (G): C 176.672 176.672 175.843 0.829 RESID 118 (G): CA 45.699 45.699 47.603 -1.904 RESID 118 (G): H 8.589 8.589 9.007 -0.418 RESID 119 (T): N 116.328 116.328 111.898 4.430 RESID 119 (T): HA 3.826 3.826 4.086 -0.260 RESID 119 (T): C 179.237 179.237 175.964 3.273 RESID 119 (T): CA 65.725 65.725 64.719 1.006 RESID 119 (T): CB 69.060 69.060 68.948 0.112 RESID 119 (T): H 8.827 8.827 8.201 0.626 RESID 120 (E): N 127.137 127.137 122.210 4.927 RESID 120 (E): HA 2.222 2.222 3.424 -1.202 RESID 120 (E): C 177.416 177.416 178.330 -0.914 RESID 120 (E): CA 59.576 59.576 58.499 1.077 RESID 120 (E): H 8.719 8.719 7.552 1.167 RESID 121 (Q): N 117.420 117.420 119.015 -1.595 RESID 121 (Q): HA 4.233 4.233 4.051 0.182 RESID 121 (Q): C 178.081 178.081 178.381 -0.300 RESID 121 (Q): CA 59.728 59.728 58.591 1.137 RESID 121 (Q): CB 27.025 27.025 28.593 -1.568 RESID 121 (Q): H 7.778 7.778 8.163 -0.385 RESID 122 (A): N 121.070 121.070 122.674 -1.604 RESID 122 (A): HA 4.063 4.063 4.076 -0.013 RESID 122 (A): C 180.410 180.410 179.258 1.152 RESID 122 (A): CA 55.013 55.013 55.266 -0.253 RESID 122 (A): CB 18.039 18.039 18.036 0.003 RESID 122 (A): H 7.773 7.773 7.800 -0.027 RESID 123 (L): N 118.605 118.605 119.026 -0.421 RESID 123 (L): HA 4.067 4.067 3.779 0.288 RESID 123 (L): C 178.651 178.651 178.883 -0.232 RESID 123 (L): CA 57.624 57.624 57.373 0.251 RESID 123 (L): CB 40.392 40.392 40.912 -0.520 RESID 123 (L): H 7.185 7.185 7.013 0.172 RESID 124 (L): N 120.280 120.280 119.870 0.410 RESID 124 (L): HA 3.960 3.960 4.074 -0.114 RESID 124 (L): C 179.228 179.228 178.876 0.352 RESID 124 (L): CA 58.625 58.625 58.354 0.271 RESID 124 (L): CB 41.753 41.753 41.727 0.026 RESID 124 (L): H 8.513 8.513 7.530 0.983 RESID 125 (E): N 118.247 118.247 117.849 0.398 RESID 125 (E): HA 3.941 3.941 4.068 -0.127 RESID 125 (E): C 176.250 176.250 179.545 -3.295 RESID 125 (E): CA 59.513 59.513 59.227 0.286 RESID 125 (E): CB 32.896 32.896 29.099 3.797 RESID 125 (E): H 8.398 8.398 8.308 0.090 RESID 126 (E): N 118.526 118.526 119.451 -0.925 RESID 126 (E): HA 4.661 4.661 4.155 0.506 RESID 126 (E): C 180.722 180.722 179.159 1.563 RESID 126 (E): CA 58.824 58.824 58.703 0.121 RESID 126 (E): CB 29.540 29.540 29.746 -0.206 RESID 126 (E): H 7.480 7.480 8.144 -0.664 RESID 127 (L): N 121.843 121.843 119.437 2.406 RESID 127 (L): HA 3.979 3.979 4.109 -0.130 RESID 127 (L): C 178.723 178.723 178.719 0.004 RESID 127 (L): CA 58.141 58.141 57.422 0.719 RESID 127 (L): CB 42.060 42.060 41.656 0.404 RESID 127 (L): H 8.580 8.580 8.084 0.496 RESID 128 (K): N 121.130 121.130 119.917 1.213 RESID 128 (K): HA 3.805 3.805 3.947 -0.142 RESID 128 (K): C 179.386 179.386 178.338 1.048 RESID 128 (K): CA 59.767 59.767 59.815 -0.048 RESID 128 (K): CB 32.086 32.086 32.243 -0.158 RESID 128 (K): H 9.034 9.034 8.084 0.950 RESID 129 (A): N 123.054 123.054 122.602 0.452 RESID 129 (A): HA 4.168 4.168 4.152 0.016 RESID 129 (A): C 181.182 181.182 179.508 1.674 RESID 129 (A): CA 54.822 54.822 55.260 -0.438 RESID 129 (A): CB 17.462 17.462 18.429 -0.967 RESID 129 (A): H 7.878 7.878 7.578 0.300 RESID 130 (L): N 121.009 121.009 119.054 1.955 RESID 130 (L): HA 3.984 3.984 4.002 -0.018 RESID 130 (L): C 177.426 177.426 178.812 -1.386 RESID 130 (L): CA 57.653 57.653 57.708 -0.055 RESID 130 (L): CB 40.935 40.935 41.846 -0.910 RESID 130 (L): H 7.564 7.564 7.732 -0.168 RESID 131 (D): N 120.652 120.652 119.184 1.468 RESID 131 (D): HA 4.144 4.144 4.486 -0.342 RESID 131 (D): C 177.697 177.697 178.515 -0.818 RESID 131 (D): CA 59.192 59.192 57.764 1.428 RESID 131 (D): CB 44.040 44.040 40.803 3.237 RESID 131 (D): H 8.426 8.426 8.521 -0.095 RESID 132 (G): N 102.718 102.718 107.325 -4.607 RESID 132 (G): C 176.694 176.694 176.440 0.254 RESID 132 (G): CA 46.864 46.864 47.143 -0.279 RESID 132 (G): H 8.349 8.349 8.169 0.180 RESID 133 (H): N 122.295 122.295 120.663 1.632 RESID 133 (H): HA 4.125 4.125 4.337 -0.212 RESID 133 (H): C 177.935 177.935 177.297 0.638 RESID 133 (H): CA 60.850 60.850 59.349 1.500 RESID 133 (H): CB 31.196 31.196 30.215 0.981 RESID 133 (H): H 7.856 7.856 7.960 -0.104 RESID 134 (L): N 119.514 119.514 120.100 -0.586 RESID 134 (L): HA 4.213 4.213 4.119 0.094 RESID 134 (L): C 178.328 178.328 178.091 0.237 RESID 134 (L): CA 56.394 56.394 57.596 -1.202 RESID 134 (L): CB 43.012 43.012 41.250 1.762 RESID 134 (L): H 8.257 8.257 8.302 -0.045 RESID 135 (K): N 119.999 119.999 116.869 3.130 RESID 135 (K): HA 2.763 2.763 4.058 -1.295 RESID 135 (K): C 176.746 176.746 178.695 -1.949 RESID 135 (K): CA 59.281 59.281 58.797 0.483 RESID 135 (K): CB 32.223 32.223 32.131 0.092 RESID 135 (K): H 7.679 7.679 7.448 0.231 RESID 136 (V): N 112.493 112.493 118.003 -5.510 RESID 136 (V): HA 3.730 3.730 3.652 0.078 RESID 136 (V): C 176.418 176.418 177.161 -0.743 RESID 136 (V): CA 62.940 62.940 64.633 -1.693 RESID 136 (V): CB 33.427 33.427 31.667 1.760 RESID 136 (V): H 6.428 6.428 7.627 -1.199 RESID 137 (H): N 117.159 117.159 115.621 1.538 RESID 137 (H): HA 4.490 4.490 4.711 -0.221 RESID 137 (H): C 172.863 172.863 176.149 -3.286 RESID 137 (H): CA 55.224 55.224 56.877 -1.653 RESID 137 (H): CB 29.640 29.640 31.680 -2.039 RESID 137 (H): H 8.040 8.040 7.725 0.315 RESID 138 (G): N 104.231 104.231 108.389 -4.158 RESID 138 (G): CA 44.931 44.931 44.948 -0.017 RESID 138 (G): H 7.314 7.314 8.500 -1.186 RESID 139 (P): HA 4.655 4.655 4.358 0.297 RESID 139 (P): C 175.688 175.688 176.536 -0.848 RESID 139 (P): CA 64.247 64.247 62.209 2.038 RESID 139 (P): CB 34.522 34.522 32.323 2.199 RESID 140 (F): N 117.517 117.517 115.369 2.148 RESID 140 (F): HA 5.063 5.063 4.428 0.635 RESID 140 (F): C 176.165 176.165 178.185 -2.020 RESID 140 (F): CA 56.863 56.863 59.383 -2.520 RESID 140 (F): CB 38.670 38.670 39.334 -0.664 RESID 140 (F): H 8.326 8.326 8.021 0.305 RESID 141 (I): N 119.485 119.485 121.898 -2.413 RESID 141 (I): HA 5.563 5.563 3.490 2.073 RESID 141 (I): C 176.113 176.113 176.488 -0.375 RESID 141 (I): CA 66.078 66.078 64.133 1.945 RESID 141 (I): CB 35.729 35.729 37.793 -2.064 RESID 141 (I): H 9.250 9.250 8.804 0.446 RESID 142 (A): N 117.432 117.432 118.833 -1.401 RESID 142 (A): HA 4.269 4.269 3.723 0.546 RESID 142 (A): C 177.145 177.145 177.703 -0.558 RESID 142 (A): CA 49.064 49.064 52.461 -3.397 RESID 142 (A): CB 19.320 19.320 19.048 0.272 RESID 142 (A): H 9.176 9.176 7.831 1.345 RESID 143 (G): N 111.518 111.518 104.705 6.813 RESID 143 (G): C 173.768 173.768 174.566 -0.798 RESID 143 (G): CA 45.621 45.621 45.581 0.040 RESID 143 (G): H 7.535 7.535 7.952 -0.417 RESID 144 (E): N 121.721 121.721 119.790 1.931 RESID 144 (E): HA 3.996 3.996 4.514 -0.518 RESID 144 (E): C 176.140 176.140 176.029 0.111 RESID 144 (E): CA 58.355 58.355 56.868 1.487 RESID 144 (E): CB 30.601 30.601 32.326 -1.725 RESID 144 (E): H 8.597 8.597 8.607 -0.010 RESID 145 (K): N 116.857 116.857 116.960 -0.103 RESID 145 (K): HA 4.564 4.564 4.741 -0.177 RESID 145 (K): C 174.738 174.738 174.675 0.063 RESID 145 (K): CA 53.925 53.925 54.702 -0.777 RESID 145 (K): CB 34.238 34.238 34.868 -0.630 RESID 145 (K): H 7.804 7.804 7.834 -0.030 RESID 146 (I): N 124.311 124.311 122.488 1.823 RESID 146 (I): HA 3.373 3.373 3.956 -0.583 RESID 146 (I): C 173.792 173.792 175.997 -2.205 RESID 146 (I): CA 60.869 60.869 62.300 -1.431 RESID 146 (I): CB 38.255 38.255 36.480 1.775 RESID 146 (I): H 7.642 7.642 8.366 -0.724 RESID 147 (T): N 115.527 115.527 120.308 -4.781 RESID 147 (T): HA 4.527 4.527 4.652 -0.125 RESID 147 (T): C 174.412 174.412 174.794 -0.382 RESID 147 (T): CA 60.360 60.360 59.727 0.633 RESID 147 (T): H 9.269 9.269 7.716 1.553 RESID 148 (A): N 122.973 122.973 124.041 -1.068 RESID 148 (A): HA 5.150 5.150 4.030 1.120 RESID 148 (A): C 178.112 178.112 179.134 -1.022 RESID 148 (A): CA 55.486 55.486 55.290 0.196 RESID 148 (A): CB 18.679 18.679 18.432 0.247 RESID 148 (A): H 9.437 9.437 8.874 0.563 RESID 149 (V): N 118.259 118.259 117.056 1.203 RESID 149 (V): HA 4.539 4.539 3.731 0.808 RESID 149 (V): C 176.894 176.894 177.998 -1.104 RESID 149 (V): CA 65.622 65.622 66.075 -0.453 RESID 149 (V): CB 31.234 31.234 31.618 -0.384 RESID 149 (V): H 8.323 8.323 8.207 0.116 RESID 150 (D): N 120.174 120.174 121.136 -0.962 RESID 150 (D): HA 4.679 4.679 4.778 -0.099 RESID 150 (D): C 177.676 177.676 179.278 -1.602 RESID 150 (D): CA 57.495 57.495 57.502 -0.007 RESID 150 (D): H 7.439 7.439 7.931 -0.492 RESID 151 (L): N 114.948 114.948 119.065 -4.117 RESID 151 (L): HA 4.034 4.034 4.049 -0.015 RESID 151 (L): C 176.209 176.209 178.420 -2.211 RESID 151 (L): CA 56.065 56.065 57.708 -1.643 RESID 151 (L): CB 38.974 38.974 41.616 -2.642 RESID 151 (L): H 7.155 7.155 7.847 -0.692 RESID 152 (S): N 108.625 108.625 114.367 -5.742 RESID 152 (S): HA 4.075 4.075 4.555 -0.480 RESID 152 (S): C 177.938 177.938 176.768 1.170 RESID 152 (S): CA 59.097 59.097 60.639 -1.542 RESID 152 (S): CB 63.736 63.736 63.952 -0.216 RESID 152 (S): H 7.483 7.483 7.672 -0.189 RESID 153 (L): N 119.508 119.508 123.472 -3.964 RESID 153 (L): HA 3.650 3.650 4.397 -0.747 RESID 153 (L): C 179.297 179.297 178.737 0.560 RESID 153 (L): CA 57.196 57.196 57.768 -0.572 RESID 153 (L): CB 42.440 42.440 42.098 0.342 RESID 153 (L): H 8.230 8.230 8.181 0.049 RESID 154 (A): N 120.719 120.719 121.736 -1.017 RESID 154 (A): HA 4.195 4.195 4.371 -0.176 RESID 154 (A): CA 57.740 57.740 57.194 0.546 RESID 154 (A): H 8.794 8.794 8.214 0.580 RESID 155 (P): HA 4.404 4.404 4.454 -0.050 RESID 155 (P): C 178.910 178.910 178.847 0.063 RESID 155 (P): CA 66.174 66.174 65.479 0.695 RESID 155 (P): CB 33.708 33.708 31.472 2.236 RESID 156 (K): N 113.941 113.941 119.848 -5.907 RESID 156 (K): HA 3.796 3.796 4.534 -0.738 RESID 156 (K): C 178.308 178.308 178.968 -0.660 RESID 156 (K): CA 60.006 60.006 58.418 1.588 RESID 156 (K): CB 33.227 33.227 32.067 1.160 RESID 156 (K): H 6.614 6.614 7.755 -1.141 RESID 157 (L): N 118.447 118.447 120.531 -2.084 RESID 157 (L): HA 4.158 4.158 3.614 0.544 RESID 157 (L): C 177.812 177.812 178.382 -0.570 RESID 157 (L): CA 57.313 57.313 57.648 -0.335 RESID 157 (L): CB 41.238 41.238 41.566 -0.328 RESID 157 (L): H 8.666 8.666 8.162 0.504 RESID 158 (Y): N 120.992 120.992 120.992 0.000 RESID 158 (Y): HA 4.526 4.526 3.856 0.670 RESID 158 (Y): C 176.573 176.573 177.528 -0.955 RESID 158 (Y): CA 60.699 60.699 62.439 -1.740 RESID 158 (Y): CB 38.360 38.360 38.220 0.140 RESID 158 (Y): H 8.222 8.222 7.988 0.234 RESID 159 (H): N 117.511 117.511 116.880 0.631 RESID 159 (H): HA 4.961 4.961 4.158 0.803 RESID 159 (H): C 176.233 176.233 177.514 -1.281 RESID 159 (H): CA 62.362 62.362 59.964 2.398 RESID 159 (H): CB 33.064 33.064 29.889 3.175 RESID 159 (H): H 7.894 7.894 7.852 0.042 RESID 160 (L): N 118.595 118.595 121.037 -2.442 RESID 160 (L): HA 3.924 3.924 3.837 0.087 RESID 160 (L): C 181.631 181.631 177.658 3.973 RESID 160 (L): CA 58.364 58.364 58.111 0.253 RESID 160 (L): CB 42.742 42.742 41.692 1.050 RESID 160 (L): H 7.473 7.473 8.017 -0.544 RESID 161 (E): N 118.293 118.293 119.315 -1.022 RESID 161 (E): HA 3.939 3.939 3.923 0.016 RESID 161 (E): C 180.563 180.563 179.111 1.452 RESID 161 (E): CA 59.923 59.923 59.445 0.478 RESID 161 (E): CB 29.495 29.495 29.637 -0.142 RESID 161 (E): H 8.316 8.316 7.830 0.486 RESID 162 (V): N 119.129 119.129 118.944 0.185 RESID 162 (V): HA 3.513 3.513 3.602 -0.089 RESID 162 (V): C 179.398 179.398 177.428 1.970 RESID 162 (V): CA 65.808 65.808 65.737 0.070 RESID 162 (V): CB 32.958 32.958 31.469 1.489 RESID 162 (V): H 8.397 8.397 7.462 0.935 RESID 163 (A): N 120.742 120.742 120.720 0.022 RESID 163 (A): HA 4.206 4.206 4.292 -0.086 RESID 163 (A): C 180.515 180.515 179.053 1.462 RESID 163 (A): CA 55.827 55.827 54.196 1.631 RESID 163 (A): CB 17.682 17.682 19.270 -1.588 RESID 163 (A): H 9.277 9.277 7.359 1.918 RESID 164 (L): N 115.458 115.458 120.367 -4.909 RESID 164 (L): HA 4.109 4.109 4.216 -0.107 RESID 164 (L): C 181.204 181.204 179.163 2.041 RESID 164 (L): CA 58.640 58.640 57.740 0.900 RESID 164 (L): CB 39.383 39.383 41.889 -2.506 RESID 164 (L): H 8.525 8.525 8.506 0.019 RESID 165 (G): N 107.554 107.554 105.259 2.295 RESID 165 (G): C 174.685 174.685 175.511 -0.826 RESID 165 (G): CA 47.944 47.944 46.971 0.973 RESID 165 (G): H 7.708 7.708 8.047 -0.339 RESID 166 (H): N 117.417 117.417 121.012 -3.595 RESID 166 (H): C 176.322 176.322 176.434 -0.112 RESID 166 (H): CA 59.279 59.279 58.714 0.565 RESID 166 (H): CB 30.116 30.116 29.831 0.285 RESID 166 (H): H 7.736 7.736 7.628 0.108 RESID 167 (F): N 112.250 112.250 115.751 -3.501 RESID 167 (F): HA 4.102 4.102 4.670 -0.568 RESID 167 (F): C 176.903 176.903 176.357 0.546 RESID 167 (F): CA 61.180 61.180 59.234 1.946 RESID 167 (F): CB 38.985 38.985 40.517 -1.532 RESID 167 (F): H 8.760 8.760 7.953 0.807 RESID 168 (K): N 113.086 113.086 117.313 -4.227 RESID 168 (K): HA 4.519 4.519 4.518 0.001 RESID 168 (K): C 174.898 174.898 176.140 -1.242 RESID 168 (K): CA 54.591 54.591 55.458 -0.867 RESID 168 (K): CB 33.979 33.979 33.146 0.833 RESID 168 (K): H 7.000 7.000 7.806 -0.806 RESID 169 (N): N 117.959 117.959 119.454 -1.495 RESID 169 (N): HA 4.655 4.655 4.670 -0.015 RESID 169 (N): C 173.795 173.795 174.664 -0.869 RESID 169 (N): CA 54.057 54.057 54.110 -0.053 RESID 169 (N): CB 37.434 37.434 37.943 -0.509 RESID 169 (N): H 7.102 7.102 8.379 -1.277 RESID 170 (W): N 121.790 121.790 128.663 -6.873 RESID 170 (W): HA 5.407 5.407 5.111 0.296 RESID 170 (W): CA 56.113 56.113 54.485 1.628 RESID 170 (W): H 7.586 7.586 8.112 -0.526 RESID 171 (P): HA 4.836 4.836 4.427 0.409 RESID 172 (I): N 119.720 119.720 121.605 -1.885 RESID 172 (I): HA 4.198 4.198 3.449 0.749 RESID 172 (I): H 7.789 7.789 8.088 -0.299 RESID 173 (P): HA 4.047 4.047 4.305 -0.258 RESID 173 (P): C 176.498 176.498 176.779 -0.281 RESID 173 (P): CA 63.599 63.599 61.913 1.687 RESID 173 (P): CB 32.556 32.556 32.469 0.087 RESID 174 (D): N 119.281 119.281 119.097 0.184 RESID 174 (D): HA 3.941 3.941 4.330 -0.389 RESID 174 (D): C 175.920 175.920 176.438 -0.518 RESID 174 (D): CA 55.465 55.465 55.664 -0.199 RESID 174 (D): CB 40.391 40.391 40.143 0.248 RESID 174 (D): H 7.762 7.762 8.613 -0.851 RESID 175 (N): N 112.280 112.280 117.168 -4.888 RESID 175 (N): HA 4.434 4.434 4.535 -0.101 RESID 175 (N): C 176.651 176.651 175.920 0.731 RESID 175 (N): CA 53.285 53.285 54.891 -1.606 RESID 175 (N): CB 36.894 36.894 38.614 -1.720 RESID 175 (N): H 7.679 7.679 7.999 -0.320 RESID 176 (L): N 125.607 125.607 121.076 4.531 RESID 176 (L): HA 4.540 4.540 4.817 -0.277 RESID 176 (L): C 176.867 176.867 176.376 0.491 RESID 176 (L): CA 52.495 52.495 53.550 -1.055 RESID 176 (L): CB 38.112 38.112 39.863 -1.751 RESID 176 (L): H 7.607 7.607 7.781 -0.174 RESID 177 (T): N 110.739 110.739 117.671 -6.932 RESID 177 (T): HA 3.445 3.445 3.927 -0.482 RESID 177 (T): C 176.685 176.685 176.048 0.637 RESID 177 (T): CA 65.191 65.191 66.119 -0.928 RESID 177 (T): CB 68.505 68.505 68.759 -0.254 RESID 177 (T): H 7.488 7.488 8.068 -0.580 RESID 178 (H): N 122.244 122.244 121.962 0.282 RESID 178 (H): HA 4.171 4.171 4.137 0.034 RESID 178 (H): C 178.859 178.859 177.049 1.810 RESID 178 (H): CA 59.568 59.568 59.466 0.102 RESID 178 (H): CB 28.247 28.247 29.276 -1.029 RESID 178 (H): H 9.053 9.053 8.428 0.625 RESID 179 (V): N 123.441 123.441 118.567 4.874 RESID 179 (V): HA 3.423 3.423 3.139 0.284 RESID 179 (V): C 176.945 176.945 177.936 -0.991 RESID 179 (V): CA 66.972 66.972 65.400 1.572 RESID 179 (V): CB 31.530 31.530 31.370 0.160 RESID 179 (V): H 8.326 8.326 7.155 1.171 RESID 180 (L): N 118.738 118.738 120.895 -2.157 RESID 180 (L): HA 3.832 3.832 3.992 -0.160 RESID 180 (L): C 179.703 179.703 178.262 1.441 RESID 180 (L): CA 58.392 58.392 57.856 0.536 RESID 180 (L): CB 40.831 40.831 41.690 -0.859 RESID 180 (L): H 8.101 8.101 8.042 0.059 RESID 181 (N): N 118.392 118.392 117.856 0.536 RESID 181 (N): HA 4.211 4.211 4.400 -0.189 RESID 181 (N): C 176.060 176.060 177.836 -1.776 RESID 181 (N): CA 56.132 56.132 55.859 0.273 RESID 181 (N): CB 38.629 38.629 38.251 0.378 RESID 181 (N): H 7.792 7.792 7.872 -0.080 RESID 182 (Y): N 123.053 123.053 122.608 0.445 RESID 182 (Y): HA 4.108 4.108 4.186 -0.078 RESID 182 (Y): C 176.505 176.505 177.583 -1.078 RESID 182 (Y): CA 60.637 60.637 61.972 -1.335 RESID 182 (Y): CB 40.559 40.559 38.629 1.930 RESID 182 (Y): H 7.791 7.791 8.411 -0.620 RESID 183 (I): N 115.660 115.660 118.267 -2.607 RESID 183 (I): HA 4.360 4.360 3.438 0.922 RESID 183 (I): C 178.560 178.560 177.670 0.890 RESID 183 (I): CA 65.564 65.564 62.730 2.834 RESID 183 (I): CB 37.001 37.001 36.613 0.388 RESID 183 (I): H 8.047 8.047 7.898 0.149 RESID 184 (K): N 118.817 118.817 121.496 -2.679 RESID 184 (K): HA 3.193 3.193 4.148 -0.955 RESID 184 (K): C 179.627 179.627 179.270 0.357 RESID 184 (K): CA 59.318 59.318 59.987 -0.669 RESID 184 (K): CB 31.946 31.946 32.349 -0.403 RESID 184 (K): H 7.138 7.138 7.422 -0.284 RESID 185 (L): N 119.945 119.945 119.451 0.494 RESID 185 (L): HA 4.546 4.546 4.001 0.545 RESID 185 (L): C 179.984 179.984 178.545 1.439 RESID 185 (L): CA 57.394 57.394 57.376 0.018 RESID 185 (L): CB 42.484 42.484 41.874 0.610 RESID 185 (L): H 7.714 7.714 7.750 -0.036 RESID 186 (L): N 119.830 119.830 120.329 -0.499 RESID 186 (L): HA 3.676 3.676 2.502 1.174 RESID 186 (L): C 173.819 173.819 177.776 -3.957 RESID 186 (L): CA 57.337 57.337 57.157 0.180 RESID 186 (L): CB 42.114 42.114 41.364 0.750 RESID 186 (L): H 8.136 8.136 7.493 0.643 RESID 187 (F): N 114.822 114.822 113.522 1.300 RESID 187 (F): HA 3.792 3.792 4.243 -0.451 RESID 187 (F): C 176.955 176.955 176.996 -0.041 RESID 187 (F): CA 55.108 55.108 59.808 -4.700 RESID 187 (F): CB 35.306 35.306 38.696 -3.390 RESID 187 (F): H 8.383 8.383 7.625 0.758 RESID 188 (S): N 110.000 110.000 114.283 -4.283 RESID 188 (S): HA 4.315 4.315 4.397 -0.082 RESID 188 (S): C 174.521 174.521 175.271 -0.750 RESID 188 (S): CA 58.577 58.577 60.197 -1.620 RESID 188 (S): CB 64.097 64.097 63.601 0.496 RESID 188 (S): H 7.224 7.224 7.530 -0.306 RESID 189 (R): N 122.611 122.611 120.795 1.816 RESID 189 (R): HA 4.161 4.161 4.558 -0.397 RESID 189 (R): C 174.047 174.047 177.399 -3.352 RESID 189 (R): CA 57.181 57.181 55.713 1.468 RESID 189 (R): CB 31.192 31.192 31.366 -0.173 RESID 189 (R): H 7.250 7.250 7.478 -0.228 RESID 190 (E): N 125.134 125.134 124.107 1.027 RESID 190 (E): HA 3.858 3.858 4.032 -0.174 RESID 190 (E): C 178.013 178.013 178.422 -0.409 RESID 190 (E): CA 59.803 59.803 59.955 -0.152 RESID 190 (E): CB 29.301 29.301 29.509 -0.208 RESID 190 (E): H 9.003 9.003 9.011 -0.008 RESID 191 (S): N 112.425 112.425 115.294 -2.869 RESID 191 (S): HA 3.728 3.728 4.018 -0.290 RESID 191 (S): C 175.915 175.915 175.862 0.053 RESID 191 (S): CA 60.694 60.694 61.494 -0.800 RESID 191 (S): H 8.447 8.447 8.643 -0.196 RESID 192 (F): N 126.030 126.030 119.390 6.640 RESID 192 (F): HA 3.455 3.455 4.855 -1.400 RESID 192 (F): C 176.537 176.537 177.499 -0.962 RESID 192 (F): CA 62.399 62.399 58.860 3.539 RESID 192 (F): CB 40.570 40.570 39.303 1.267 RESID 192 (F): H 6.843 6.843 7.821 -0.978 RESID 193 (K): N 118.657 118.657 120.985 -2.328 RESID 193 (K): HA 3.584 3.584 4.073 -0.489 RESID 193 (K): C 179.194 179.194 178.148 1.046 RESID 193 (K): CA 60.325 60.325 59.508 0.818 RESID 193 (K): CB 32.268 32.268 32.520 -0.252 RESID 193 (K): H 8.176 8.176 8.084 0.092 RESID 194 (K): N 113.957 113.957 117.103 -3.146 RESID 194 (K): HA 3.999 3.999 4.246 -0.247 RESID 194 (K): C 177.508 177.508 177.176 0.332 RESID 194 (K): CA 58.029 58.029 58.679 -0.650 RESID 194 (K): CB 33.705 33.705 33.127 0.578 RESID 194 (K): H 7.980 7.980 7.956 0.024 RESID 195 (T): N 105.020 105.020 108.441 -3.421 RESID 195 (T): HA 4.135 4.135 4.358 -0.223 RESID 195 (T): C 172.172 172.172 175.441 -3.269 RESID 195 (T): CA 60.781 60.781 61.995 -1.214 RESID 195 (T): CB 70.416 70.416 69.583 0.833 RESID 195 (T): H 6.915 6.915 7.194 -0.279 RESID 196 (R): N 120.967 120.967 121.399 -0.432 RESID 196 (R): HA 3.633 3.633 3.773 -0.140 RESID 196 (R): C 174.829 174.829 176.012 -1.183 RESID 196 (R): CA 54.929 54.929 55.840 -0.911 RESID 196 (R): CB 29.579 29.579 29.733 -0.154 RESID 196 (R): H 6.840 6.840 7.458 -0.618 RESID 197 (A): N 125.988 125.988 126.139 -0.151 RESID 197 (A): HA 3.620 3.620 4.403 -0.783 RESID 197 (A): C 176.655 176.655 177.321 -0.666 RESID 197 (A): CA 49.903 49.903 52.026 -2.123 RESID 197 (A): CB 19.320 19.320 20.384 -1.063 RESID 197 (A): H 8.141 8.141 8.138 0.003 RESID 198 (A): N 125.248 125.248 124.716 0.532 RESID 198 (A): HA 4.036 4.036 4.399 -0.363 RESID 198 (A): C 178.829 178.829 178.692 0.137 RESID 198 (A): CA 52.408 52.408 52.312 0.096 RESID 198 (A): CB 18.181 18.181 19.614 -1.433 RESID 198 (A): H 9.117 9.117 8.183 0.934 RESID 199 (E): N 125.038 125.038 126.035 -0.997 RESID 199 (E): HA 4.177 4.177 4.041 0.136 RESID 199 (E): C 178.385 178.385 178.116 0.269 RESID 199 (E): CA 62.031 62.031 59.584 2.447 RESID 199 (E): CB 28.399 28.399 28.981 -0.582 RESID 199 (E): H 9.882 9.882 8.934 0.948 RESID 200 (E): N 114.747 114.747 118.738 -3.991 RESID 200 (E): HA 3.769 3.769 3.962 -0.193 RESID 200 (E): C 178.560 178.560 178.372 0.188 RESID 200 (E): CA 58.987 58.987 58.508 0.479 RESID 200 (E): CB 28.130 28.130 28.952 -0.822 RESID 200 (E): H 9.287 9.287 8.953 0.334 RESID 201 (H): N 121.036 121.036 116.610 4.426 RESID 201 (H): HA 4.659 4.659 4.707 -0.048 RESID 201 (H): C 178.727 178.727 175.950 2.777 RESID 201 (H): CA 57.886 57.886 57.087 0.799 RESID 201 (H): CB 30.554 30.554 29.401 1.153 RESID 201 (H): H 7.402 7.402 7.666 -0.264 RESID 202 (V): N 124.600 124.600 120.037 4.563 RESID 202 (V): HA 3.822 3.822 4.054 -0.232 RESID 202 (V): CA 66.065 66.065 65.682 0.383 RESID 202 (V): CB 31.630 31.630 32.717 -1.087 RESID 202 (V): H 7.602 7.602 7.428 0.174 RESID 203 (I): N 118.818 118.818 117.541 1.277 RESID 203 (I): HA 4.718 4.718 4.068 0.650 RESID 203 (I): C 178.344 178.344 177.343 1.001 RESID 203 (I): CA 66.169 66.169 64.925 1.244 RESID 203 (I): CB 32.556 32.556 37.599 -5.043 RESID 203 (I): H 8.037 8.037 7.655 0.382 RESID 204 (A): N 119.499 119.499 121.657 -2.158 RESID 204 (A): HA 3.949 3.949 4.411 -0.462 RESID 204 (A): C 180.157 180.157 178.832 1.325 RESID 204 (A): CA 54.811 54.811 53.610 1.201 RESID 204 (A): CB 18.505 18.505 18.310 0.195 RESID 204 (A): H 7.783 7.783 8.194 -0.411 RESID 205 (G): N 103.052 103.052 106.900 -3.848 RESID 205 (G): C 176.036 176.036 174.871 1.165 RESID 205 (G): CA 46.224 46.224 45.369 0.855 RESID 205 (G): H 7.631 7.631 7.788 -0.157 RESID 206 (W): N 118.700 118.700 120.844 -2.144 RESID 206 (W): HA 4.512 4.512 4.733 -0.221 RESID 206 (W): CA 58.953 58.953 59.664 -0.711 RESID 206 (W): H 7.606 7.606 7.712 -0.106 RESID 208 (P): C 175.934 175.934 178.732 -2.798 RESID 208 (P): CA 64.682 64.682 65.371 -0.689 RESID 208 (P): CB 32.811 32.811 31.244 1.567 RESID 209 (K): N 115.918 115.918 118.100 -2.182 RESID 209 (K): HA 4.519 4.519 4.100 0.419 RESID 209 (K): H 7.627 7.627 7.561 0.066 RESID 210 (V): HA 3.551 3.551 3.716 -0.165 RESID 210 (V): C 179.017 179.017 177.678 1.339 RESID 211 (N): N 115.675 115.675 117.164 -1.489 RESID 211 (N): C 174.428 174.428 174.972 -0.544 RESID 211 (N): CA 52.521 52.521 55.142 -2.621 RESID 211 (N): CB 38.698 38.698 39.341 -0.643 RESID 211 (N): H 8.301 8.301 8.067 0.234 N HA C CA CB H RESID 3 (L): 2.970 -0.559 0.368 1.806 -3.874 0.000 RESID 4 (E): 2.862 0.122 -0.697 -0.171 0.216 -0.965 RESID 5 (I): -6.941 1.233 -1.081 -2.473 1.462 0.014 RESID 6 (C): -2.568 0.280 0.305 0.240 0.499 0.505 RESID 7 (V): -7.548 0.354 -1.426 -0.651 -0.613 0.090 RESID 8 (K): -1.600 -0.147 -0.070 0.204 1.187 -1.624 RESID 9 (A): 2.594 -0.270 -1.517 -0.511 0.046 0.471 RESID 10 (A): 0.721 -0.452 -2.095 0.522 -2.652 0.226 RESID 11 (V): 1.011 0.293 0.631 1.415 0.615 0.023 RESID 12 (G): 0.484 ----- 0.501 -0.046 ----- 0.852 RESID 13 (A): -0.475 -0.041 ----- 0.268 ----- 0.237 RESID 14 (P): ----- -0.284 -0.249 1.511 2.011 ----- RESID 15 (N): -6.180 -0.200 -0.440 -0.981 -2.779 -0.273 RESID 16 (I): 4.460 -0.201 -0.835 -0.716 -2.942 0.681 RESID 17 (L): 4.593 -0.759 -2.239 1.987 0.835 -0.624 RESID 18 (G): 2.587 ----- -1.016 1.626 ----- -0.296 RESID 19 (D): -10.105 -0.416 0.071 -1.965 2.885 -0.371 RESID 20 (C): 0.488 -0.269 ----- 1.698 ----- 0.066 RESID 21 (P): ----- -0.205 1.032 -0.606 0.148 ----- RESID 22 (F): 13.943 -0.267 1.077 0.458 0.668 2.035 RESID 23 (C): 5.187 1.389 1.013 1.575 2.213 1.790 RESID 24 (Q): 0.836 0.654 1.528 1.098 ----- 0.380 RESID 25 (R): -2.865 0.000 -2.431 ----- ----- -0.310 RESID 26 (V): 1.721 -0.393 -1.340 ----- ----- -0.461 RESID 27 (L): -2.013 -0.117 -0.176 ----- ----- 0.735 RESID 28 (L): -2.820 -0.337 0.223 ----- ----- 0.991 RESID 29 (S): -0.537 -0.319 -1.983 ----- ----- -0.401 RESID 30 (L): -0.929 -1.121 0.199 ----- ----- 0.607 RESID 31 (E): -2.698 0.763 2.494 -0.195 0.145 0.334 RESID 32 (E): -0.831 -0.154 -0.335 0.773 -0.765 0.825 RESID 33 (K): -1.528 -0.135 -1.192 -0.348 1.130 -0.055 RESID 34 (K): 0.651 -0.246 -0.766 -0.117 -1.042 0.267 RESID 35 (I): 7.205 -0.300 ----- 0.486 ----- 0.391 RESID 36 (P): ----- -0.940 0.588 0.198 -0.490 ----- RESID 37 (Y): 2.418 0.064 -0.853 0.049 0.553 0.169 RESID 38 (K): 0.647 -0.253 -0.700 -1.387 0.482 -0.186 RESID 39 (S): 3.470 -0.100 0.466 -0.670 ----- 0.035 RESID 40 (H): -5.405 0.047 4.080 -0.134 -0.732 0.206 RESID 41 (L): -3.123 -0.426 -0.383 0.366 -0.127 0.017 RESID 42 (I): -0.778 0.034 -0.346 -1.712 3.362 0.236 RESID 43 (N): 0.999 0.163 0.810 -2.002 -0.974 0.630 RESID 44 (L): 3.575 -0.309 1.114 1.304 0.951 0.276 RESID 45 (G): 0.720 ----- -0.091 0.613 ----- -0.167 RESID 46 (D): 2.265 0.014 -1.720 -1.233 -0.621 -1.050 RESID 47 (K): -1.918 -0.941 ----- 1.753 ----- 0.595 RESID 48 (P): ----- -0.013 -0.202 -1.047 -0.172 ----- RESID 49 (Q): 3.564 -0.401 -0.010 -0.309 -0.725 -0.041 RESID 50 (W): -4.876 -0.246 ----- -2.000 -2.119 -0.504 RESID 51 (F): 3.676 -0.445 -1.240 -0.402 -0.815 -1.949 RESID 52 (L): 0.839 -0.283 0.620 -1.096 -0.844 -1.042 RESID 53 (E): -3.067 -0.185 -0.034 -0.473 -0.393 -0.368 RESID 54 (I): 0.018 1.183 0.900 -6.187 3.215 -0.051 RESID 55 (S): -2.287 0.200 ----- -2.116 ----- 0.215 RESID 56 (P): ----- 0.052 1.366 0.459 0.115 ----- RESID 57 (E): 0.953 -0.283 0.297 0.433 -0.538 0.313 RESID 58 (G): 1.181 ----- -0.984 0.459 ----- 0.578 RESID 59 (K): -2.252 -0.476 1.246 0.720 1.063 -1.191 RESID 60 (V): -5.679 -0.499 ----- -0.070 ----- 0.277 RESID 61 (P): ----- 0.206 -0.747 -1.512 ----- ----- RESID 62 (V): -1.312 -1.019 0.761 1.126 -1.067 -0.907 RESID 63 (V): 8.237 0.307 -1.817 -0.697 1.130 0.598 RESID 64 (K): 4.615 -1.273 -0.654 -0.147 -5.027 -0.652 RESID 65 (I): 3.108 -0.434 -0.367 -0.544 -2.595 -0.414 RESID 66 (D): -1.234 ----- -0.668 0.743 -1.697 -0.305 RESID 67 (D): -0.766 -0.331 -0.938 -0.724 -0.281 -0.337 RESID 68 (K): 1.806 -0.269 -0.936 -0.678 -0.070 -0.094 RESID 69 (W): 3.386 -0.866 2.356 1.488 -3.272 0.636 RESID 70 (V): 14.060 -0.417 -0.579 2.561 -0.695 0.963 RESID 71 (A): 5.308 0.143 -1.198 -1.254 2.242 -0.297 RESID 72 (D): -7.776 -0.334 -0.920 1.523 -0.031 -0.168 RESID 73 (S): 7.146 0.506 -1.110 2.050 -33.408 0.489 RESID 74 (D): -0.656 -0.379 0.475 1.498 0.429 -0.399 RESID 75 (V): 2.501 -0.225 2.265 -0.179 -2.717 -0.280 RESID 76 (I): -2.209 -0.603 0.657 0.791 0.774 1.402 RESID 77 (V): -6.481 0.020 0.935 0.665 -1.066 0.474 RESID 78 (G): 2.623 ----- 1.583 0.479 ----- -0.250 RESID 79 (I): 5.101 -0.425 1.786 3.000 ----- 0.096 RESID 80 (L): -4.453 -0.217 0.272 -0.371 -0.376 0.840 RESID 81 (E): -0.282 -0.292 -2.110 -0.975 0.684 -0.522 RESID 82 (E): -0.381 -0.245 1.013 0.086 0.509 -1.254 RESID 83 (K): -0.611 -0.355 0.236 1.126 0.232 0.785 RESID 84 (N): -4.919 0.245 ----- -0.759 ----- -0.045 RESID 85 (P): ----- 0.146 ----- ----- ----- ----- RESID 88 (P): ----- -0.339 1.694 0.944 0.827 ----- RESID 89 (L): 1.039 0.355 -0.721 -2.200 2.784 2.315 RESID 90 (A): -4.393 -0.542 1.044 1.944 -0.878 -1.203 RESID 91 (T): 5.936 0.080 ----- 0.064 ----- 0.913 RESID 92 (P): ----- 0.303 ----- ----- ----- ----- RESID 93 (P): ----- -0.378 0.614 2.737 -0.454 ----- RESID 94 (E): -1.146 -0.042 -1.734 -0.776 -1.131 1.219 RESID 95 (F): 0.554 0.727 -2.336 -5.577 2.092 0.211 RESID 96 (A): -1.446 -0.353 -0.717 0.752 -0.054 -0.523 RESID 97 (S): -5.725 0.264 -1.068 -3.501 1.047 0.654 RESID 98 (V): 5.310 -0.332 -1.687 -0.718 -1.422 -0.831 RESID 99 (G): 5.728 ----- 1.349 -2.106 ----- 0.489 RESID 100 (S): 0.061 -0.390 0.189 0.865 0.441 -0.155 RESID 101 (K): -1.357 0.215 0.165 -2.568 -0.915 1.291 RESID 102 (I): 2.035 0.332 -0.927 2.408 ----- 0.463 RESID 103 (F): -0.546 ----- ----- -0.011 ----- 1.761 RESID 104 (P): ----- -0.442 1.142 0.545 -0.962 ----- RESID 105 (S): -3.512 -0.120 0.589 0.091 ----- -0.457 RESID 106 (F): 9.471 -0.152 -1.877 0.819 -0.932 1.426 RESID 107 (V): 0.254 -1.411 -0.515 0.216 -0.095 0.835 RESID 108 (K): -4.903 -0.270 0.317 -0.390 0.213 -0.882 RESID 109 (F): -0.610 0.510 -0.718 -3.165 0.339 -0.424 RESID 110 (L): 1.651 -1.115 -0.836 0.676 -1.769 0.884 RESID 111 (K): -3.199 -0.592 -1.045 -0.015 0.197 -0.428 RESID 112 (S): -0.971 -0.344 3.006 0.730 -1.334 -0.435 RESID 113 (K): 3.576 -0.079 -0.113 -0.550 -0.192 0.396 RESID 114 (D): -1.497 0.345 ----- -2.715 ----- 0.230 RESID 115 (P): ----- 0.137 1.355 0.148 1.815 ----- RESID 116 (N): -7.484 0.192 1.171 -0.595 -0.112 0.139 RESID 117 (D): -5.877 -0.489 ----- -0.828 ----- -0.599 RESID 118 (G): 0.016 ----- 0.829 -1.904 ----- -0.418 RESID 119 (T): 4.430 -0.260 3.273 1.006 0.112 0.626 RESID 120 (E): 4.927 -1.202 -0.914 1.077 ----- 1.167 RESID 121 (Q): -1.595 0.182 -0.300 1.137 -1.568 -0.385 RESID 122 (A): -1.604 -0.013 1.152 -0.253 0.003 -0.027 RESID 123 (L): -0.421 0.288 -0.232 0.251 -0.520 0.172 RESID 124 (L): 0.410 -0.114 0.352 0.271 0.026 0.983 RESID 125 (E): 0.398 -0.127 -3.295 0.286 3.797 0.090 RESID 126 (E): -0.925 0.506 1.563 0.121 -0.206 -0.664 RESID 127 (L): 2.406 -0.130 0.004 0.719 0.404 0.496 RESID 128 (K): 1.213 -0.142 1.048 -0.048 -0.158 0.950 RESID 129 (A): 0.452 0.016 1.674 -0.438 -0.967 0.300 RESID 130 (L): 1.955 -0.018 -1.386 -0.055 -0.910 -0.168 RESID 131 (D): 1.468 -0.342 -0.818 1.428 3.237 -0.095 RESID 132 (G): -4.607 ----- 0.254 -0.279 ----- 0.180 RESID 133 (H): 1.632 -0.212 0.638 1.500 0.981 -0.104 RESID 134 (L): -0.586 0.094 0.237 -1.202 1.762 -0.045 RESID 135 (K): 3.130 -1.295 -1.949 0.483 0.092 0.231 RESID 136 (V): -5.510 0.078 -0.743 -1.693 1.760 -1.199 RESID 137 (H): 1.538 -0.221 -3.286 -1.653 -2.039 0.315 RESID 138 (G): -4.158 ----- ----- -0.017 ----- -1.186 RESID 139 (P): ----- 0.297 -0.848 2.038 2.199 ----- RESID 140 (F): 2.148 0.635 -2.020 -2.520 -0.664 0.305 RESID 141 (I): -2.413 2.073 -0.375 1.945 -2.064 0.446 RESID 142 (A): -1.401 0.546 -0.558 -3.397 0.272 1.345 RESID 143 (G): 6.813 ----- -0.798 0.040 ----- -0.417 RESID 144 (E): 1.931 -0.518 0.111 1.487 -1.725 -0.010 RESID 145 (K): -0.103 -0.177 0.063 -0.777 -0.630 -0.030 RESID 146 (I): 1.823 -0.583 -2.205 -1.431 1.775 -0.724 RESID 147 (T): -4.781 -0.125 -0.382 0.633 ----- 1.553 RESID 148 (A): -1.068 1.120 -1.022 0.196 0.247 0.563 RESID 149 (V): 1.203 0.808 -1.104 -0.453 -0.384 0.116 RESID 150 (D): -0.962 -0.099 -1.602 -0.007 ----- -0.492 RESID 151 (L): -4.117 -0.015 -2.211 -1.643 -2.642 -0.692 RESID 152 (S): -5.742 -0.480 1.170 -1.542 -0.216 -0.189 RESID 153 (L): -3.964 -0.747 0.560 -0.572 0.342 0.049 RESID 154 (A): -1.017 -0.176 ----- 0.546 ----- 0.580 RESID 155 (P): ----- -0.050 0.063 0.695 2.236 ----- RESID 156 (K): -5.907 -0.738 -0.660 1.588 1.160 -1.141 RESID 157 (L): -2.084 0.544 -0.570 -0.335 -0.328 0.504 RESID 158 (Y): 0.000 0.670 -0.955 -1.740 0.140 0.234 RESID 159 (H): 0.631 0.803 -1.281 2.398 3.175 0.042 RESID 160 (L): -2.442 0.087 3.973 0.253 1.050 -0.544 RESID 161 (E): -1.022 0.016 1.452 0.478 -0.142 0.486 RESID 162 (V): 0.185 -0.089 1.970 0.070 1.489 0.935 RESID 163 (A): 0.022 -0.086 1.462 1.631 -1.588 1.918 RESID 164 (L): -4.909 -0.107 2.041 0.900 -2.506 0.019 RESID 165 (G): 2.295 ----- -0.826 0.973 ----- -0.339 RESID 166 (H): -3.595 ----- -0.112 0.565 0.285 0.108 RESID 167 (F): -3.501 -0.568 0.546 1.946 -1.532 0.807 RESID 168 (K): -4.227 0.001 -1.242 -0.867 0.833 -0.806 RESID 169 (N): -1.495 -0.015 -0.869 -0.053 -0.509 -1.277 RESID 170 (W): -6.873 0.296 ----- 1.628 ----- -0.526 RESID 171 (P): ----- 0.409 ----- ----- ----- ----- RESID 172 (I): -1.885 0.749 ----- ----- ----- -0.299 RESID 173 (P): ----- -0.258 -0.281 1.687 0.087 ----- RESID 174 (D): 0.184 -0.389 -0.518 -0.199 0.248 -0.851 RESID 175 (N): -4.888 -0.101 0.731 -1.606 -1.720 -0.320 RESID 176 (L): 4.531 -0.277 0.491 -1.055 -1.751 -0.174 RESID 177 (T): -6.932 -0.482 0.637 -0.928 -0.254 -0.580 RESID 178 (H): 0.282 0.034 1.810 0.102 -1.029 0.625 RESID 179 (V): 4.874 0.284 -0.991 1.572 0.160 1.171 RESID 180 (L): -2.157 -0.160 1.441 0.536 -0.859 0.059 RESID 181 (N): 0.536 -0.189 -1.776 0.273 0.378 -0.080 RESID 182 (Y): 0.445 -0.078 -1.078 -1.335 1.930 -0.620 RESID 183 (I): -2.607 0.922 0.890 2.834 0.388 0.149 RESID 184 (K): -2.679 -0.955 0.357 -0.669 -0.403 -0.284 RESID 185 (L): 0.494 0.545 1.439 0.018 0.610 -0.036 RESID 186 (L): -0.499 1.174 -3.957 0.180 0.750 0.643 RESID 187 (F): 1.300 -0.451 -0.041 -4.700 -3.390 0.758 RESID 188 (S): -4.283 -0.082 -0.750 -1.620 0.496 -0.306 RESID 189 (R): 1.816 -0.397 -3.352 1.468 -0.173 -0.228 RESID 190 (E): 1.027 -0.174 -0.409 -0.152 -0.208 -0.008 RESID 191 (S): -2.869 -0.290 0.053 -0.800 ----- -0.196 RESID 192 (F): 6.640 -1.400 -0.962 3.539 1.267 -0.978 RESID 193 (K): -2.328 -0.489 1.046 0.818 -0.252 0.092 RESID 194 (K): -3.146 -0.247 0.332 -0.650 0.578 0.024 RESID 195 (T): -3.421 -0.223 -3.269 -1.214 0.833 -0.279 RESID 196 (R): -0.432 -0.140 -1.183 -0.911 -0.154 -0.618 RESID 197 (A): -0.151 -0.783 -0.666 -2.123 -1.063 0.003 RESID 198 (A): 0.532 -0.363 0.137 0.096 -1.433 0.934 RESID 199 (E): -0.997 0.136 0.269 2.447 -0.582 0.948 RESID 200 (E): -3.991 -0.193 0.188 0.479 -0.822 0.334 RESID 201 (H): 4.426 -0.048 2.777 0.799 1.153 -0.264 RESID 202 (V): 4.563 -0.232 ----- 0.383 -1.087 0.174 RESID 203 (I): 1.277 0.650 1.001 1.244 -5.043 0.382 RESID 204 (A): -2.158 -0.462 1.325 1.201 0.195 -0.411 RESID 205 (G): -3.848 ----- 1.165 0.855 ----- -0.157 RESID 206 (W): -2.144 -0.221 ----- -0.711 ----- -0.106 RESID 208 (P): ----- ----- -2.798 -0.689 1.567 ----- RESID 209 (K): -2.182 0.419 ----- ----- ----- 0.066 RESID 210 (V): ----- -0.165 1.339 ----- ----- ----- RESID 211 (N): -1.489 ----- -0.544 -2.621 -0.643 0.234 DATA CS_STAT_INFO N RMS: 3.736 ppm Count: 188 Average Difference: 0.238 +/- 3.738 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 212 Average Difference: 0.080 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 185 Average Difference: 0.119 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 195 Average Difference: 0.038 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 3.056 ppm Count: 159 Average Difference: 0.344 +/- 3.046 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 188 Average Difference: -0.078 +/- 0.690 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.231 -0.383 RESID 2 (A): C 173.222 173.222 175.223 -2.001 RESID 2 (A): CA 51.367 51.367 53.204 -1.837 RESID 2 (A): CB 17.444 17.444 18.712 -1.268 RESID 3 (L): N 122.319 122.319 113.571 8.748 RESID 3 (L): HA 4.444 4.444 5.299 -0.855 RESID 3 (L): C 175.857 175.857 175.514 0.343 RESID 3 (L): CA 55.803 55.803 54.349 1.454 RESID 3 (L): CB 42.463 42.463 45.236 -2.773 RESID 3 (L): H 8.213 8.213 8.285 -0.072 RESID 4 (E): N 122.191 122.191 117.327 4.864 RESID 4 (E): HA 5.388 5.388 4.893 0.495 RESID 4 (E): C 174.434 174.434 174.789 -0.355 RESID 4 (E): CA 54.926 54.926 55.166 -0.240 RESID 4 (E): CB 33.875 33.875 34.463 -0.588 RESID 4 (E): H 7.559 7.559 8.416 -0.857 RESID 5 (I): N 118.743 118.743 119.793 -1.050 RESID 5 (I): HA 5.698 5.698 4.829 0.869 RESID 5 (I): C 173.632 173.632 174.608 -0.976 RESID 5 (I): CA 57.956 57.956 59.133 -1.177 RESID 5 (I): CB 42.474 42.474 42.360 0.114 RESID 5 (I): H 8.926 8.926 8.802 0.124 RESID 6 (C): N 124.294 124.294 125.366 -1.072 RESID 6 (C): HA 5.635 5.635 5.460 0.175 RESID 6 (C): C 174.149 174.149 173.759 0.390 RESID 6 (C): CA 57.738 57.738 57.550 0.188 RESID 6 (C): CB 29.415 29.415 30.273 -0.858 RESID 6 (C): H 9.212 9.212 8.395 0.817 RESID 7 (V): N 112.896 112.896 116.720 -3.824 RESID 7 (V): HA 5.021 5.021 4.566 0.455 RESID 7 (V): C 172.892 172.892 173.991 -1.099 RESID 7 (V): CA 58.150 58.150 59.401 -1.251 RESID 7 (V): CB 35.177 35.177 35.375 -0.198 RESID 7 (V): H 8.603 8.603 8.317 0.286 RESID 8 (K): N 122.147 122.147 121.817 0.330 RESID 8 (K): HA 4.180 4.180 4.210 -0.030 RESID 8 (K): C 176.317 176.317 176.401 -0.084 RESID 8 (K): CA 57.123 57.123 56.683 0.440 RESID 8 (K): CB 33.884 33.884 33.276 0.608 RESID 8 (K): H 7.056 7.056 8.022 -0.966 RESID 9 (A): N 131.173 131.173 128.343 2.830 RESID 9 (A): HA 4.375 4.375 4.517 -0.142 RESID 9 (A): C 176.185 176.185 177.341 -1.156 RESID 9 (A): CA 50.563 50.563 51.535 -0.972 RESID 9 (A): CB 19.909 19.909 19.771 0.138 RESID 9 (A): H 8.522 8.522 8.036 0.486 RESID 10 (A): N 123.972 123.972 122.627 1.345 RESID 10 (A): HA 3.816 3.816 4.272 -0.456 RESID 10 (A): C 175.228 175.228 177.216 -1.988 RESID 10 (A): CA 52.434 52.434 51.561 0.873 RESID 10 (A): CB 16.315 16.315 18.893 -2.578 RESID 10 (A): H 8.300 8.300 8.065 0.235 RESID 11 (V): N 126.998 126.998 125.872 1.126 RESID 11 (V): HA 4.015 4.015 3.713 0.302 RESID 11 (V): C 176.595 176.595 177.002 -0.407 RESID 11 (V): CA 65.137 65.137 64.321 0.816 RESID 11 (V): CB 30.902 30.902 31.857 -0.955 RESID 11 (V): H 8.891 8.891 8.757 0.134 RESID 12 (G): N 115.319 115.319 113.937 1.382 RESID 12 (G): C 173.856 173.856 173.630 0.226 RESID 12 (G): CA 44.932 44.932 45.073 -0.141 RESID 12 (G): H 8.724 8.724 8.627 0.097 RESID 13 (A): N 122.777 122.777 123.183 -0.406 RESID 13 (A): HA 4.606 4.606 4.656 -0.050 RESID 13 (A): CA 50.275 50.275 50.294 -0.019 RESID 13 (A): H 7.484 7.484 7.576 -0.092 RESID 14 (P): HA 4.210 4.210 4.505 -0.295 RESID 14 (P): C 175.142 175.142 175.429 -0.287 RESID 14 (P): CA 64.241 64.241 62.937 1.304 RESID 14 (P): CB 32.002 32.002 30.033 1.969 RESID 15 (N): N 113.015 113.015 119.145 -6.130 RESID 15 (N): HA 4.669 4.669 4.821 -0.152 RESID 15 (N): C 173.734 173.734 174.693 -0.959 RESID 15 (N): CA 52.463 52.463 53.553 -1.090 RESID 15 (N): CB 38.029 38.029 41.236 -3.207 RESID 15 (N): H 8.118 8.118 8.604 -0.486 RESID 16 (I): N 123.096 123.096 114.849 8.247 RESID 16 (I): HA 4.120 4.120 4.500 -0.380 RESID 16 (I): C 173.791 173.791 174.249 -0.458 RESID 16 (I): CA 59.097 59.097 59.023 0.074 RESID 16 (I): CB 39.026 39.026 40.843 -1.817 RESID 16 (I): H 8.103 8.103 7.256 0.847 RESID 17 (L): N 127.361 127.361 121.244 6.117 RESID 17 (L): HA 3.671 3.671 4.450 -0.779 RESID 17 (L): C 174.960 174.960 177.313 -2.353 RESID 17 (L): CA 57.165 57.165 54.909 2.256 RESID 17 (L): CB 42.017 42.017 42.582 -0.565 RESID 17 (L): H 8.164 8.164 8.511 -0.347 RESID 18 (G): N 111.499 111.499 108.086 3.413 RESID 18 (G): C 171.844 171.844 172.925 -1.081 RESID 18 (G): CA 44.740 44.740 43.142 1.598 RESID 18 (G): H 7.777 7.777 7.977 -0.200 RESID 19 (D): N 111.392 111.392 119.805 -8.413 RESID 19 (D): HA 4.434 4.434 4.686 -0.252 RESID 19 (D): C 175.221 175.221 175.286 -0.065 RESID 19 (D): CA 53.177 53.177 53.410 -0.233 RESID 19 (D): CB 43.313 43.313 40.165 3.148 RESID 19 (D): H 8.337 8.337 8.573 -0.236 RESID 20 (C): N 125.162 125.162 125.037 0.125 RESID 20 (C): HA 4.515 4.515 5.180 -0.665 RESID 20 (C): CA 58.197 58.197 55.664 2.533 RESID 20 (C): H 7.851 7.851 7.923 -0.072 RESID 21 (P): HA 4.025 4.025 4.362 -0.337 RESID 21 (P): C 178.610 178.610 177.735 0.875 RESID 21 (P): CA 64.429 64.429 65.235 -0.806 RESID 21 (P): CB 31.806 31.806 32.001 -0.195 RESID 22 (F): N 130.369 130.369 114.797 15.572 RESID 22 (F): HA 4.170 4.170 4.549 -0.379 RESID 22 (F): C 178.858 178.858 177.524 1.334 RESID 22 (F): CA 61.118 61.118 60.065 1.053 RESID 22 (F): CB 37.816 37.816 37.113 0.703 RESID 22 (F): H 9.171 9.171 6.822 2.349 RESID 23 (C): N 126.329 126.329 120.042 6.287 RESID 23 (C): HA 5.487 5.487 4.180 1.307 RESID 23 (C): C 177.495 177.495 177.206 0.289 RESID 23 (C): CA 64.160 64.160 62.960 1.200 RESID 23 (C): CB 29.302 29.302 25.953 3.349 RESID 23 (C): H 10.200 10.200 7.753 2.447 RESID 24 (Q): N 119.585 119.585 118.746 0.839 RESID 24 (Q): HA 4.694 4.694 4.054 0.640 RESID 24 (Q): C 180.149 180.149 178.574 1.575 RESID 24 (Q): CA 59.793 59.793 58.657 1.136 RESID 24 (Q): H 8.490 8.490 7.888 0.602 RESID 25 (R): N 118.568 118.568 120.613 -2.045 RESID 25 (R): HA 4.289 4.289 4.073 0.216 RESID 25 (R): C 176.331 176.331 178.841 -2.510 RESID 25 (R): H 7.476 7.476 7.811 -0.335 RESID 26 (V): N 118.806 118.806 117.042 1.764 RESID 26 (V): HA 3.658 3.658 3.811 -0.153 RESID 26 (V): C 176.818 176.818 177.859 -1.041 RESID 26 (V): H 7.165 7.165 7.758 -0.593 RESID 27 (L): N 119.846 119.846 120.513 -0.667 RESID 27 (L): HA 3.688 3.688 3.664 0.024 RESID 27 (L): C 178.651 178.651 178.930 -0.279 RESID 27 (L): H 8.147 8.147 7.274 0.873 RESID 28 (L): N 117.145 117.145 119.550 -2.405 RESID 28 (L): HA 3.681 3.681 3.796 -0.115 RESID 28 (L): C 178.526 178.526 179.224 -0.698 RESID 28 (L): H 9.178 9.178 7.914 1.264 RESID 29 (S): N 114.735 114.735 115.419 -0.684 RESID 29 (S): HA 3.757 3.757 4.085 -0.328 RESID 29 (S): C 174.586 174.586 176.478 -1.892 RESID 29 (S): H 7.258 7.258 7.495 -0.237 RESID 30 (L): N 120.722 120.722 122.442 -1.720 RESID 30 (L): HA 3.102 3.102 4.106 -1.004 RESID 30 (L): C 179.040 179.040 178.808 0.232 RESID 30 (L): H 7.821 7.821 7.230 0.591 RESID 31 (E): N 115.934 115.934 119.425 -3.491 RESID 31 (E): HA 4.937 4.937 4.144 0.793 RESID 31 (E): C 181.549 181.549 178.925 2.624 RESID 31 (E): CA 58.679 58.679 58.982 -0.303 RESID 31 (E): CB 29.437 29.437 29.497 -0.060 RESID 31 (E): H 8.321 8.321 8.026 0.295 RESID 32 (E): N 118.896 118.896 119.206 -0.310 RESID 32 (E): HA 3.933 3.933 4.129 -0.196 RESID 32 (E): C 178.135 178.135 178.609 -0.474 RESID 32 (E): CA 58.963 58.963 58.428 0.535 RESID 32 (E): CB 28.669 28.669 29.584 -0.915 RESID 32 (E): H 8.709 8.709 7.842 0.867 RESID 33 (K): N 114.721 114.721 115.491 -0.770 RESID 33 (K): HA 4.072 4.072 4.292 -0.220 RESID 33 (K): C 174.459 174.459 175.924 -1.465 RESID 33 (K): CA 56.231 56.231 55.270 0.961 RESID 33 (K): CB 33.877 33.877 32.362 1.515 RESID 33 (K): H 7.491 7.491 7.723 -0.232 RESID 34 (K): N 116.758 116.758 116.031 0.727 RESID 34 (K): HA 3.776 3.776 3.971 -0.195 RESID 34 (K): C 175.711 175.711 176.446 -0.735 RESID 34 (K): CA 56.894 56.894 57.150 -0.256 RESID 34 (K): CB 28.836 28.836 29.681 -0.845 RESID 34 (K): H 7.663 7.663 7.411 0.252 RESID 35 (I): N 122.098 122.098 115.279 6.819 RESID 35 (I): HA 4.304 4.304 4.584 -0.280 RESID 35 (I): CA 58.622 58.622 58.217 0.405 RESID 35 (I): H 8.080 8.080 7.691 0.389 RESID 36 (P): HA 3.630 3.630 4.574 -0.944 RESID 36 (P): C 176.140 176.140 175.196 0.944 RESID 36 (P): CA 62.719 62.719 62.637 0.082 RESID 36 (P): CB 32.369 32.369 32.325 0.044 RESID 37 (Y): N 116.131 116.131 115.734 0.397 RESID 37 (Y): HA 5.330 5.330 5.341 -0.011 RESID 37 (Y): C 173.387 173.387 174.461 -1.074 RESID 37 (Y): CA 55.470 55.470 55.637 -0.167 RESID 37 (Y): CB 41.591 41.591 41.052 0.539 RESID 37 (Y): H 7.800 7.800 7.616 0.184 RESID 38 (K): N 121.946 121.946 122.608 -0.662 RESID 38 (K): HA 4.431 4.431 4.537 -0.106 RESID 38 (K): C 174.738 174.738 175.482 -0.744 RESID 38 (K): CA 54.361 54.361 54.982 -0.621 RESID 38 (K): CB 34.923 34.923 33.946 0.977 RESID 38 (K): H 8.503 8.503 8.790 -0.287 RESID 39 (S): N 120.077 120.077 119.853 0.224 RESID 39 (S): HA 5.385 5.385 4.742 0.643 RESID 39 (S): C 173.918 173.918 174.148 -0.230 RESID 39 (S): CA 56.397 56.397 57.433 -1.036 RESID 39 (S): H 8.582 8.582 8.807 -0.225 RESID 40 (H): N 122.433 122.433 128.143 -5.710 RESID 40 (H): HA 4.869 4.869 4.896 -0.027 RESID 40 (H): C 177.411 177.411 174.443 2.968 RESID 40 (H): CA 54.135 54.135 54.425 -0.290 RESID 40 (H): CB 31.834 31.834 29.873 1.961 RESID 40 (H): H 9.181 9.181 8.761 0.420 RESID 41 (L): N 124.941 124.941 125.484 -0.543 RESID 41 (L): HA 4.212 4.212 4.585 -0.373 RESID 41 (L): C 176.019 176.019 177.227 -1.208 RESID 41 (L): CA 54.091 54.091 55.025 -0.934 RESID 41 (L): CB 41.484 41.484 42.566 -1.082 RESID 41 (L): H 8.962 8.962 8.701 0.261 RESID 42 (I): N 125.196 125.196 123.246 1.950 RESID 42 (I): HA 3.872 3.872 3.973 -0.101 RESID 42 (I): C 174.635 174.635 175.384 -0.749 RESID 42 (I): CA 57.216 57.216 59.147 -1.931 RESID 42 (I): CB 39.117 39.117 36.170 2.947 RESID 42 (I): H 9.004 9.004 8.748 0.256 RESID 43 (N): N 127.683 127.683 127.671 0.012 RESID 43 (N): HA 4.656 4.656 4.518 0.138 RESID 43 (N): C 176.253 176.253 175.124 1.129 RESID 43 (N): CA 50.962 50.962 52.053 -1.091 RESID 43 (N): CB 36.858 36.858 37.055 -0.197 RESID 43 (N): H 8.886 8.886 8.821 0.065 RESID 44 (L): N 125.852 125.852 117.746 8.106 RESID 44 (L): HA 3.699 3.699 4.003 -0.304 RESID 44 (L): C 177.784 177.784 176.358 1.426 RESID 44 (L): CA 56.673 56.673 55.772 0.901 RESID 44 (L): CB 40.064 40.064 39.859 0.205 RESID 44 (L): H 8.334 8.334 7.720 0.614 RESID 45 (G): N 105.251 105.251 103.817 1.434 RESID 45 (G): C 173.363 173.363 173.715 -0.352 RESID 45 (G): CA 45.032 45.032 44.353 0.679 RESID 45 (G): H 8.057 8.057 7.980 0.077 RESID 46 (D): N 122.673 122.673 122.209 0.464 RESID 46 (D): HA 4.514 4.514 4.652 -0.138 RESID 46 (D): C 173.785 173.785 175.827 -2.042 RESID 46 (D): CA 52.786 52.786 53.435 -0.649 RESID 46 (D): CB 39.985 39.985 42.090 -2.105 RESID 46 (D): H 7.352 7.352 8.240 -0.888 RESID 47 (K): N 123.186 123.186 121.347 1.839 RESID 47 (K): HA 3.955 3.955 4.432 -0.477 RESID 47 (K): CA 55.241 55.241 55.752 -0.510 RESID 47 (K): H 8.417 8.417 8.316 0.101 RESID 48 (P): HA 4.450 4.450 4.118 0.332 RESID 48 (P): C 177.591 177.591 178.250 -0.659 RESID 48 (P): CA 61.590 61.590 64.811 -3.221 RESID 48 (P): CB 32.544 32.544 32.185 0.359 RESID 49 (Q): N 123.601 123.601 118.111 5.490 RESID 49 (Q): HA 3.692 3.692 4.182 -0.490 RESID 49 (Q): C 178.311 178.311 178.569 -0.258 RESID 49 (Q): CA 59.294 59.294 58.974 0.320 RESID 49 (Q): CB 27.497 27.497 28.609 -1.112 RESID 49 (Q): H 8.874 8.874 8.535 0.339 RESID 50 (W): N 114.994 114.994 120.071 -5.077 RESID 50 (W): HA 4.132 4.132 4.278 -0.146 RESID 50 (W): CA 58.508 58.508 60.895 -2.387 RESID 50 (W): CB 26.997 26.997 29.102 -2.105 RESID 50 (W): H 7.970 7.970 8.408 -0.438 RESID 51 (F): N 122.480 122.480 116.295 6.185 RESID 51 (F): HA 3.400 3.400 4.065 -0.665 RESID 51 (F): C 175.345 175.345 177.506 -2.161 RESID 51 (F): CA 59.355 59.355 61.768 -2.413 RESID 51 (F): CB 38.476 38.476 38.998 -0.522 RESID 51 (F): H 5.898 5.898 7.767 -1.869 RESID 52 (L): N 120.486 120.486 119.951 0.535 RESID 52 (L): HA 3.506 3.506 4.026 -0.520 RESID 52 (L): C 178.694 178.694 178.451 0.243 RESID 52 (L): CA 55.953 55.953 57.219 -1.266 RESID 52 (L): CB 40.775 40.775 41.679 -0.904 RESID 52 (L): H 7.023 7.023 7.634 -0.611 RESID 53 (E): N 115.068 115.068 117.579 -2.511 RESID 53 (E): HA 3.744 3.744 3.994 -0.250 RESID 53 (E): C 177.190 177.190 178.043 -0.853 RESID 53 (E): CA 58.228 58.228 58.826 -0.598 RESID 53 (E): CB 29.441 29.441 29.730 -0.289 RESID 53 (E): H 7.178 7.178 7.788 -0.610 RESID 54 (I): N 115.822 115.822 117.440 -1.618 RESID 54 (I): HA 3.991 3.991 3.324 0.667 RESID 54 (I): C 176.523 176.523 176.198 0.325 RESID 54 (I): CA 55.349 55.349 62.279 -6.930 RESID 54 (I): CB 41.426 41.426 38.397 3.029 RESID 54 (I): H 6.613 6.613 6.873 -0.260 RESID 55 (S): N 113.054 113.054 114.620 -1.566 RESID 55 (S): HA 4.421 4.421 4.342 0.079 RESID 55 (S): CA 53.131 53.131 55.161 -2.030 RESID 55 (S): H 7.349 7.349 7.617 -0.268 RESID 56 (P): HA 4.253 4.253 4.393 -0.140 RESID 56 (P): C 178.505 178.505 177.327 1.178 RESID 56 (P): CA 64.897 64.897 64.377 0.520 RESID 56 (P): CB 32.053 32.053 32.115 -0.062 RESID 57 (E): N 114.958 114.958 116.481 -1.523 RESID 57 (E): HA 4.143 4.143 4.422 -0.279 RESID 57 (E): C 177.257 177.257 177.092 0.165 RESID 57 (E): CA 56.067 56.067 55.946 0.121 RESID 57 (E): CB 29.651 29.651 30.050 -0.400 RESID 57 (E): H 8.398 8.398 8.283 0.115 RESID 58 (G): N 109.464 109.464 107.833 1.631 RESID 58 (G): C 173.105 173.105 173.684 -0.579 RESID 58 (G): CA 46.463 46.463 46.475 -0.012 RESID 58 (G): H 8.425 8.425 7.778 0.647 RESID 59 (K): N 117.040 117.040 118.600 -1.560 RESID 59 (K): HA 4.298 4.298 4.579 -0.281 RESID 59 (K): C 175.997 175.997 175.411 0.586 RESID 59 (K): CA 56.030 56.030 55.452 0.578 RESID 59 (K): CB 34.302 34.302 31.929 2.373 RESID 59 (K): H 6.747 6.747 7.857 -1.110 RESID 60 (V): N 109.975 109.975 115.630 -5.655 RESID 60 (V): HA 4.318 4.318 4.809 -0.491 RESID 60 (V): CA 58.159 58.159 58.201 -0.042 RESID 60 (V): H 7.883 7.883 7.712 0.171 RESID 61 (P): HA 5.202 5.202 4.799 0.403 RESID 61 (P): C 175.919 175.919 176.259 -0.340 RESID 61 (P): CA 61.583 61.583 62.709 -1.126 RESID 62 (V): N 113.035 113.035 110.882 2.153 RESID 62 (V): HA 3.963 3.963 4.853 -0.890 RESID 62 (V): C 174.919 174.919 175.023 -0.104 RESID 62 (V): CA 60.500 60.500 59.455 1.045 RESID 62 (V): CB 35.179 35.179 35.519 -0.340 RESID 62 (V): H 7.569 7.569 8.162 -0.593 RESID 63 (V): N 124.000 124.000 120.303 3.697 RESID 63 (V): HA 5.307 5.307 4.302 1.005 RESID 63 (V): C 172.715 172.715 174.607 -1.892 RESID 63 (V): CA 59.545 59.545 61.465 -1.920 RESID 63 (V): CB 35.907 35.907 33.174 2.733 RESID 63 (V): H 9.122 9.122 8.504 0.618 RESID 64 (K): N 130.388 130.388 129.063 1.325 RESID 64 (K): HA 4.067 4.067 4.989 -0.922 RESID 64 (K): C 174.781 174.781 175.474 -0.693 RESID 64 (K): CA 54.922 54.922 55.163 -0.241 RESID 64 (K): CB 30.886 30.886 33.219 -2.333 RESID 64 (K): H 8.208 8.208 8.810 -0.602 RESID 65 (I): N 128.922 128.922 128.162 0.760 RESID 65 (I): HA 4.019 4.019 4.281 -0.262 RESID 65 (I): C 174.635 174.635 175.322 -0.687 RESID 65 (I): CA 59.785 59.785 61.274 -1.489 RESID 65 (I): CB 35.970 35.970 38.378 -2.408 RESID 65 (I): H 8.626 8.626 8.760 -0.134 RESID 66 (D): N 127.369 127.369 128.454 -1.085 RESID 66 (D): C 174.467 174.467 175.265 -0.798 RESID 66 (D): CA 56.148 56.148 55.776 0.372 RESID 66 (D): CB 38.893 38.893 39.567 -0.674 RESID 66 (D): H 8.866 8.866 8.926 -0.060 RESID 67 (D): N 113.944 113.944 113.851 0.093 RESID 67 (D): HA 4.070 4.070 4.290 -0.220 RESID 67 (D): C 174.427 174.427 174.794 -0.367 RESID 67 (D): CA 55.156 55.156 55.576 -0.420 RESID 67 (D): CB 40.421 40.421 40.397 0.024 RESID 67 (D): H 8.434 8.434 8.705 -0.271 RESID 68 (K): N 119.956 119.956 117.848 2.108 RESID 68 (K): HA 4.572 4.572 4.689 -0.117 RESID 68 (K): C 174.040 174.040 174.548 -0.508 RESID 68 (K): CA 54.676 54.676 55.292 -0.616 RESID 68 (K): CB 35.489 35.489 36.265 -0.776 RESID 68 (K): H 7.577 7.577 7.673 -0.096 RESID 69 (W): N 122.853 122.853 121.248 1.605 RESID 69 (W): HA 4.854 4.854 5.910 -1.056 RESID 69 (W): C 176.556 176.556 174.498 2.058 RESID 69 (W): CA 56.882 56.882 54.980 1.901 RESID 69 (W): CB 28.888 28.888 31.899 -3.011 RESID 69 (W): H 8.687 8.687 7.930 0.757 RESID 70 (V): N 127.990 127.990 120.956 7.034 RESID 70 (V): HA 4.129 4.129 4.470 -0.341 RESID 70 (V): C 173.745 173.745 174.023 -0.278 RESID 70 (V): CA 62.587 62.587 61.403 1.184 RESID 70 (V): CB 34.259 34.259 35.340 -1.081 RESID 70 (V): H 9.547 9.547 7.965 1.582 RESID 71 (A): N 129.558 129.558 126.090 3.468 RESID 71 (A): HA 4.967 4.967 4.541 0.426 RESID 71 (A): C 176.223 176.223 175.665 0.558 RESID 71 (A): CA 50.761 50.761 51.944 -1.183 RESID 71 (A): CB 21.705 21.705 20.167 1.538 RESID 71 (A): H 8.255 8.255 8.737 -0.482 RESID 72 (D): N 111.587 111.587 120.892 -9.305 RESID 72 (D): HA 4.074 4.074 4.546 -0.472 RESID 72 (D): C 177.047 177.047 177.316 -0.269 RESID 72 (D): CA 56.238 56.238 54.351 1.887 RESID 72 (D): CB 40.919 40.919 41.605 -0.686 RESID 72 (D): H 7.976 7.976 8.210 -0.234 RESID 73 (S): N 121.884 121.884 118.619 3.265 RESID 73 (S): HA 4.703 4.703 4.259 0.444 RESID 73 (S): C 174.737 174.737 175.086 -0.349 RESID 73 (S): CA 63.512 63.512 60.796 2.716 RESID 73 (S): CB 29.925 29.925 63.618 -33.693 RESID 73 (S): H 9.236 9.236 8.620 0.616 RESID 74 (D): N 120.812 120.812 120.966 -0.154 RESID 74 (D): HA 4.228 4.228 4.661 -0.433 RESID 74 (D): C 178.633 178.633 178.603 0.030 RESID 74 (D): CA 57.903 57.903 56.247 1.656 RESID 74 (D): CB 40.768 40.768 40.894 -0.126 RESID 74 (D): H 8.115 8.115 8.501 -0.386 RESID 75 (V): N 122.478 122.478 122.222 0.256 RESID 75 (V): HA 3.542 3.542 3.737 -0.195 RESID 75 (V): C 179.590 179.590 177.685 1.905 RESID 75 (V): CA 65.454 65.454 65.322 0.132 RESID 75 (V): CB 29.243 29.243 31.785 -2.542 RESID 75 (V): H 7.368 7.368 7.296 0.072 RESID 76 (I): N 118.682 118.682 119.803 -1.121 RESID 76 (I): HA 3.090 3.090 3.802 -0.712 RESID 76 (I): C 177.629 177.629 177.843 -0.214 RESID 76 (I): CA 65.986 65.986 64.206 1.780 RESID 76 (I): CB 38.893 38.893 37.620 1.273 RESID 76 (I): H 8.717 8.717 8.129 0.588 RESID 77 (V): N 112.358 112.358 118.416 -6.058 RESID 77 (V): HA 3.644 3.644 3.701 -0.057 RESID 77 (V): C 178.463 178.463 177.330 1.133 RESID 77 (V): CA 66.791 66.791 65.921 0.870 RESID 77 (V): CB 30.486 30.486 31.439 -0.953 RESID 77 (V): H 7.923 7.923 7.528 0.395 RESID 78 (G): N 108.147 108.147 107.328 0.819 RESID 78 (G): C 176.557 176.557 175.572 0.985 RESID 78 (G): CA 46.996 46.996 46.562 0.434 RESID 78 (G): H 7.373 7.373 7.472 -0.099 RESID 79 (I): N 124.258 124.258 122.892 1.366 RESID 79 (I): HA 3.789 3.789 3.774 0.015 RESID 79 (I): C 178.569 178.569 177.564 1.005 RESID 79 (I): CA 64.946 64.946 64.609 0.337 RESID 79 (I): H 7.900 7.900 8.065 -0.165 RESID 80 (L): N 117.638 117.638 119.776 -2.138 RESID 80 (L): HA 3.721 3.721 4.003 -0.282 RESID 80 (L): C 178.708 178.708 178.940 -0.232 RESID 80 (L): CA 57.887 57.887 58.596 -0.709 RESID 80 (L): CB 41.708 41.708 41.642 0.066 RESID 80 (L): H 8.332 8.332 7.461 0.871 RESID 81 (E): N 117.844 117.844 118.235 -0.391 RESID 81 (E): HA 3.630 3.630 4.071 -0.441 RESID 81 (E): C 177.263 177.263 179.183 -1.920 RESID 81 (E): CA 58.441 58.441 59.220 -0.779 RESID 81 (E): CB 29.607 29.607 29.011 0.596 RESID 81 (E): H 7.444 7.444 8.487 -1.043 RESID 82 (E): N 117.032 117.032 118.326 -1.294 RESID 82 (E): HA 3.860 3.860 4.174 -0.314 RESID 82 (E): C 178.850 178.850 177.593 1.257 RESID 82 (E): CA 58.686 58.686 58.456 0.230 RESID 82 (E): CB 29.866 29.866 29.447 0.419 RESID 82 (E): H 7.352 7.352 8.014 -0.662 RESID 83 (K): N 115.040 115.040 116.112 -1.072 RESID 83 (K): HA 4.012 4.012 4.417 -0.405 RESID 83 (K): C 176.701 176.701 175.740 0.961 RESID 83 (K): CA 57.068 57.068 55.032 2.037 RESID 83 (K): CB 33.157 33.157 32.879 0.278 RESID 83 (K): H 8.178 8.178 7.407 0.771 RESID 84 (N): N 115.812 115.812 121.218 -5.406 RESID 84 (N): HA 5.094 5.094 4.898 0.196 RESID 84 (N): CA 50.993 50.993 51.346 -0.353 RESID 84 (N): H 7.568 7.568 7.480 0.088 RESID 85 (P): HA 4.522 4.522 4.469 0.053 RESID 88 (P): HA 4.404 4.404 4.468 -0.064 RESID 88 (P): C 177.373 177.373 176.413 0.960 RESID 88 (P): CA 63.203 63.203 63.032 0.171 RESID 88 (P): CB 32.108 32.108 31.138 0.970 RESID 89 (L): N 122.635 122.635 126.129 -3.494 RESID 89 (L): HA 4.527 4.527 4.577 -0.050 RESID 89 (L): C 175.965 175.965 176.111 -0.146 RESID 89 (L): CA 53.265 53.265 53.457 -0.192 RESID 89 (L): CB 44.294 44.294 40.264 4.030 RESID 89 (L): H 9.718 9.718 8.384 1.334 RESID 90 (A): N 122.752 122.752 123.934 -1.182 RESID 90 (A): HA 4.026 4.026 4.469 -0.443 RESID 90 (A): C 177.874 177.874 176.963 0.911 RESID 90 (A): CA 53.715 53.715 51.941 1.774 RESID 90 (A): CB 18.560 18.560 17.959 0.601 RESID 90 (A): H 7.170 7.170 7.751 -0.581 RESID 91 (T): N 122.865 122.865 118.915 3.950 RESID 91 (T): HA 4.369 4.369 4.597 -0.228 RESID 91 (T): CA 61.192 61.192 58.953 2.239 RESID 91 (T): H 8.714 8.714 7.680 1.034 RESID 92 (P): HA 5.148 5.148 4.801 0.347 RESID 93 (P): HA 4.065 4.065 4.520 -0.455 RESID 93 (P): C 178.504 178.504 177.991 0.513 RESID 93 (P): CA 65.229 65.229 62.360 2.869 RESID 93 (P): CB 31.823 31.823 32.497 -0.674 RESID 94 (E): N 117.719 117.719 118.930 -1.211 RESID 94 (E): HA 3.924 3.924 3.932 -0.008 RESID 94 (E): C 177.340 177.340 179.017 -1.677 RESID 94 (E): CA 58.483 58.483 59.346 -0.863 RESID 94 (E): CB 27.860 27.860 28.965 -1.105 RESID 94 (E): H 9.612 9.612 8.535 1.077 RESID 95 (F): N 117.543 117.543 117.160 0.383 RESID 95 (F): HA 4.948 4.948 4.160 0.788 RESID 95 (F): C 175.509 175.509 177.242 -1.733 RESID 95 (F): CA 54.683 54.683 60.423 -5.740 RESID 95 (F): CB 40.003 40.003 38.161 1.842 RESID 95 (F): H 7.890 7.890 7.896 -0.006 RESID 96 (A): N 119.931 119.931 121.456 -1.525 RESID 96 (A): HA 3.799 3.799 4.178 -0.379 RESID 96 (A): C 178.386 178.386 178.914 -0.528 RESID 96 (A): CA 55.419 55.419 54.510 0.909 RESID 96 (A): CB 18.822 18.822 18.864 -0.042 RESID 96 (A): H 7.194 7.194 7.780 -0.586 RESID 97 (S): N 109.667 109.667 115.732 -6.065 RESID 97 (S): HA 4.510 4.510 4.268 0.242 RESID 97 (S): C 175.082 175.082 176.738 -1.656 RESID 97 (S): CA 57.679 57.679 61.389 -3.710 RESID 97 (S): CB 63.729 63.729 62.351 1.378 RESID 97 (S): H 8.379 8.379 7.614 0.765 RESID 98 (V): N 126.440 126.440 122.732 3.708 RESID 98 (V): HA 3.441 3.441 3.728 -0.287 RESID 98 (V): C 176.681 176.681 178.440 -1.759 RESID 98 (V): CA 64.899 64.899 66.260 -1.361 RESID 98 (V): CB 30.148 30.148 31.198 -1.050 RESID 98 (V): H 7.190 7.190 8.183 -0.993 RESID 99 (G): N 113.063 113.063 107.712 5.351 RESID 99 (G): C 177.175 177.175 175.695 1.480 RESID 99 (G): CA 45.430 45.430 47.662 -2.232 RESID 99 (G): H 8.628 8.628 8.007 0.621 RESID 100 (S): N 116.309 116.309 116.248 0.061 RESID 100 (S): HA 3.964 3.964 4.473 -0.509 RESID 100 (S): C 176.123 176.123 175.683 0.440 RESID 100 (S): CA 61.835 61.835 60.913 0.922 RESID 100 (S): CB 63.268 63.268 62.744 0.524 RESID 100 (S): H 7.899 7.899 7.975 -0.076 RESID 101 (K): N 119.823 119.823 120.516 -0.693 RESID 101 (K): HA 4.489 4.489 4.450 0.039 RESID 101 (K): C 178.306 178.306 177.863 0.443 RESID 101 (K): CA 55.992 55.992 58.496 -2.504 RESID 101 (K): CB 31.858 31.858 33.561 -1.703 RESID 101 (K): H 9.026 9.026 7.555 1.471 RESID 102 (I): N 123.208 123.208 122.088 1.120 RESID 102 (I): HA 4.196 4.196 3.920 0.276 RESID 102 (I): C 176.462 176.462 177.480 -1.018 RESID 102 (I): CA 66.851 66.851 65.906 0.945 RESID 102 (I): H 7.902 7.902 7.532 0.370 RESID 103 (F): N 119.708 119.708 120.381 -0.673 RESID 103 (F): CA 63.818 63.818 63.959 -0.141 RESID 103 (F): H 9.664 9.664 8.580 1.084 RESID 104 (P): HA 3.815 3.815 4.407 -0.592 RESID 104 (P): C 179.640 179.640 178.745 0.895 RESID 104 (P): CA 65.727 65.727 65.552 0.174 RESID 104 (P): CB 30.011 30.011 31.016 -1.005 RESID 105 (S): N 113.094 113.094 116.880 -3.786 RESID 105 (S): HA 4.097 4.097 4.065 0.032 RESID 105 (S): C 176.990 176.990 176.504 0.486 RESID 105 (S): CA 62.385 62.385 62.112 0.273 RESID 105 (S): H 7.191 7.191 7.628 -0.437 RESID 106 (F): N 128.207 128.207 121.355 6.852 RESID 106 (F): HA 4.336 4.336 4.285 0.051 RESID 106 (F): C 174.640 174.640 177.284 -2.644 RESID 106 (F): CA 59.637 59.637 62.246 -2.609 RESID 106 (F): CB 36.845 36.845 39.012 -2.167 RESID 106 (F): H 8.767 8.767 7.889 0.878 RESID 107 (V): N 122.668 122.668 119.229 3.439 RESID 107 (V): HA 1.926 1.926 3.272 -1.346 RESID 107 (V): C 177.013 177.013 177.292 -0.279 RESID 107 (V): CA 66.785 66.785 66.701 0.085 RESID 107 (V): CB 31.227 31.227 31.300 -0.073 RESID 107 (V): H 7.656 7.656 7.493 0.163 RESID 108 (K): N 115.475 115.475 120.993 -5.518 RESID 108 (K): HA 3.670 3.670 3.789 -0.119 RESID 108 (K): C 179.042 179.042 178.835 0.207 RESID 108 (K): CA 59.396 59.396 59.600 -0.204 RESID 108 (K): CB 32.539 32.539 31.955 0.584 RESID 108 (K): H 7.124 7.124 7.823 -0.699 RESID 109 (F): N 118.134 118.134 115.290 2.844 RESID 109 (F): HA 4.685 4.685 4.332 0.353 RESID 109 (F): C 177.169 177.169 176.848 0.321 RESID 109 (F): CA 57.809 57.809 59.880 -2.071 RESID 109 (F): CB 39.427 39.427 38.663 0.764 RESID 109 (F): H 7.239 7.239 7.560 -0.321 RESID 110 (L): N 121.378 121.378 119.541 1.837 RESID 110 (L): HA 2.948 2.948 4.233 -1.285 RESID 110 (L): C 176.756 176.756 177.961 -1.205 RESID 110 (L): CA 57.958 57.958 56.749 1.209 RESID 110 (L): CB 40.379 40.379 41.992 -1.613 RESID 110 (L): H 8.673 8.673 7.584 1.089 RESID 111 (K): N 111.191 111.191 117.252 -6.061 RESID 111 (K): HA 3.684 3.684 4.140 -0.456 RESID 111 (K): C 175.985 175.985 177.110 -1.125 RESID 111 (K): CA 57.117 57.117 58.172 -1.055 RESID 111 (K): CB 33.039 33.039 32.890 0.149 RESID 111 (K): H 7.099 7.099 7.710 -0.611 RESID 112 (S): N 114.765 114.765 114.200 0.565 RESID 112 (S): HA 4.018 4.018 4.459 -0.441 RESID 112 (S): C 176.588 176.588 173.604 2.984 RESID 112 (S): CA 58.864 58.864 58.360 0.504 RESID 112 (S): CB 62.564 62.564 63.908 -1.345 RESID 112 (S): H 6.943 6.943 7.726 -0.783 RESID 113 (K): N 128.239 128.239 124.450 3.789 RESID 113 (K): HA 4.578 4.578 4.660 -0.082 RESID 113 (K): C 175.235 175.235 176.066 -0.831 RESID 113 (K): CA 54.420 54.420 55.293 -0.873 RESID 113 (K): CB 32.703 32.703 32.879 -0.176 RESID 113 (K): H 8.918 8.918 8.567 0.351 RESID 114 (D): N 120.988 120.988 122.740 -1.752 RESID 114 (D): HA 5.075 5.075 4.777 0.298 RESID 114 (D): CA 50.164 50.164 53.102 -2.938 RESID 114 (D): H 7.975 7.975 7.883 0.092 RESID 115 (P): HA 4.462 4.462 4.364 0.098 RESID 115 (P): C 177.103 177.103 175.618 1.485 RESID 115 (P): CA 63.487 63.487 62.994 0.493 RESID 115 (P): CB 32.451 32.451 30.165 2.286 RESID 116 (N): N 115.697 115.697 122.366 -6.669 RESID 116 (N): HA 4.930 4.930 4.584 0.346 RESID 116 (N): C 175.666 175.666 174.337 1.329 RESID 116 (N): CA 52.966 52.966 53.162 -0.196 RESID 116 (N): CB 39.101 39.101 39.133 -0.032 RESID 116 (N): H 8.319 8.319 8.179 0.140 RESID 117 (D): N 118.852 118.852 124.752 -5.900 RESID 117 (D): HA 4.291 4.291 4.707 -0.416 RESID 117 (D): CA 54.398 54.398 55.581 -1.183 RESID 117 (D): H 7.623 7.623 7.810 -0.187 RESID 118 (G): N 108.732 108.732 108.337 0.395 RESID 118 (G): C 176.672 176.672 175.628 1.044 RESID 118 (G): CA 45.699 45.699 47.523 -1.825 RESID 118 (G): H 8.589 8.589 8.866 -0.277 RESID 119 (T): N 116.328 116.328 111.790 4.538 RESID 119 (T): HA 3.826 3.826 3.732 0.094 RESID 119 (T): C 179.237 179.237 175.889 3.348 RESID 119 (T): CA 65.725 65.725 64.798 0.927 RESID 119 (T): CB 69.060 69.060 67.919 1.141 RESID 119 (T): H 8.827 8.827 7.985 0.842 RESID 120 (E): N 127.137 127.137 121.699 5.438 RESID 120 (E): HA 2.222 2.222 3.384 -1.162 RESID 120 (E): C 177.416 177.416 178.428 -1.012 RESID 120 (E): CA 59.576 59.576 58.851 0.725 RESID 120 (E): H 8.719 8.719 7.274 1.445 RESID 121 (Q): N 117.420 117.420 118.594 -1.174 RESID 121 (Q): HA 4.233 4.233 4.078 0.155 RESID 121 (Q): C 178.081 178.081 178.235 -0.154 RESID 121 (Q): CA 59.728 59.728 58.731 0.997 RESID 121 (Q): CB 27.025 27.025 28.518 -1.493 RESID 121 (Q): H 7.778 7.778 8.015 -0.237 RESID 122 (A): N 121.070 121.070 122.882 -1.812 RESID 122 (A): HA 4.063 4.063 4.063 -0.000 RESID 122 (A): C 180.410 180.410 179.394 1.016 RESID 122 (A): CA 55.013 55.013 54.851 0.162 RESID 122 (A): CB 18.039 18.039 18.071 -0.032 RESID 122 (A): H 7.773 7.773 7.556 0.217 RESID 123 (L): N 118.605 118.605 119.031 -0.426 RESID 123 (L): HA 4.067 4.067 3.811 0.256 RESID 123 (L): C 178.651 178.651 178.911 -0.260 RESID 123 (L): CA 57.624 57.624 57.446 0.178 RESID 123 (L): CB 40.392 40.392 41.227 -0.835 RESID 123 (L): H 7.185 7.185 7.528 -0.343 RESID 124 (L): N 120.280 120.280 120.073 0.207 RESID 124 (L): HA 3.960 3.960 4.232 -0.272 RESID 124 (L): C 179.228 179.228 178.607 0.621 RESID 124 (L): CA 58.625 58.625 58.686 -0.061 RESID 124 (L): CB 41.753 41.753 41.812 -0.059 RESID 124 (L): H 8.513 8.513 7.856 0.657 RESID 125 (E): N 118.247 118.247 118.166 0.081 RESID 125 (E): HA 3.941 3.941 4.074 -0.133 RESID 125 (E): C 176.250 176.250 179.407 -3.157 RESID 125 (E): CA 59.513 59.513 59.168 0.345 RESID 125 (E): CB 32.896 32.896 28.786 4.110 RESID 125 (E): H 8.398 8.398 7.922 0.476 RESID 126 (E): N 118.526 118.526 119.499 -0.973 RESID 126 (E): HA 4.661 4.661 4.164 0.497 RESID 126 (E): C 180.722 180.722 179.404 1.318 RESID 126 (E): CA 58.824 58.824 58.847 -0.023 RESID 126 (E): CB 29.540 29.540 29.536 0.004 RESID 126 (E): H 7.480 7.480 7.857 -0.377 RESID 127 (L): N 121.843 121.843 119.686 2.157 RESID 127 (L): HA 3.979 3.979 4.236 -0.257 RESID 127 (L): C 178.723 178.723 178.845 -0.122 RESID 127 (L): CA 58.141 58.141 57.311 0.830 RESID 127 (L): CB 42.060 42.060 41.765 0.295 RESID 127 (L): H 8.580 8.580 8.208 0.372 RESID 128 (K): N 121.130 121.130 118.938 2.192 RESID 128 (K): HA 3.805 3.805 4.058 -0.253 RESID 128 (K): C 179.386 179.386 178.747 0.639 RESID 128 (K): CA 59.767 59.767 59.661 0.106 RESID 128 (K): CB 32.086 32.086 32.038 0.048 RESID 128 (K): H 9.034 9.034 8.045 0.989 RESID 129 (A): N 123.054 123.054 123.027 0.027 RESID 129 (A): HA 4.168 4.168 4.184 -0.016 RESID 129 (A): C 181.182 181.182 178.999 2.183 RESID 129 (A): CA 54.822 54.822 55.233 -0.411 RESID 129 (A): CB 17.462 17.462 18.552 -1.089 RESID 129 (A): H 7.878 7.878 7.529 0.349 RESID 130 (L): N 121.009 121.009 119.656 1.353 RESID 130 (L): HA 3.984 3.984 4.042 -0.058 RESID 130 (L): C 177.426 177.426 178.199 -0.773 RESID 130 (L): CA 57.653 57.653 57.924 -0.271 RESID 130 (L): CB 40.935 40.935 41.990 -1.055 RESID 130 (L): H 7.564 7.564 7.805 -0.241 RESID 131 (D): N 120.652 120.652 119.084 1.568 RESID 131 (D): HA 4.144 4.144 4.424 -0.280 RESID 131 (D): C 177.697 177.697 178.372 -0.675 RESID 131 (D): CA 59.192 59.192 58.309 0.883 RESID 131 (D): CB 44.040 44.040 40.771 3.269 RESID 131 (D): H 8.426 8.426 8.630 -0.204 RESID 132 (G): N 102.718 102.718 107.416 -4.698 RESID 132 (G): C 176.694 176.694 176.598 0.096 RESID 132 (G): CA 46.864 46.864 47.224 -0.360 RESID 132 (G): H 8.349 8.349 8.051 0.298 RESID 133 (H): N 122.295 122.295 121.228 1.067 RESID 133 (H): HA 4.125 4.125 4.390 -0.265 RESID 133 (H): C 177.935 177.935 177.766 0.169 RESID 133 (H): CA 60.850 60.850 59.431 1.419 RESID 133 (H): CB 31.196 31.196 30.212 0.984 RESID 133 (H): H 7.856 7.856 8.200 -0.344 RESID 134 (L): N 119.514 119.514 118.922 0.592 RESID 134 (L): HA 4.213 4.213 4.153 0.060 RESID 134 (L): C 178.328 178.328 178.635 -0.307 RESID 134 (L): CA 56.394 56.394 58.304 -1.910 RESID 134 (L): CB 43.012 43.012 41.426 1.586 RESID 134 (L): H 8.257 8.257 8.483 -0.226 RESID 135 (K): N 119.999 119.999 116.518 3.481 RESID 135 (K): HA 2.763 2.763 4.189 -1.426 RESID 135 (K): C 176.746 176.746 177.928 -1.182 RESID 135 (K): CA 59.281 59.281 58.791 0.490 RESID 135 (K): CB 32.223 32.223 32.249 -0.027 RESID 135 (K): H 7.679 7.679 8.091 -0.411 RESID 136 (V): N 112.493 112.493 111.651 0.842 RESID 136 (V): HA 3.730 3.730 4.180 -0.450 RESID 136 (V): C 176.418 176.418 176.294 0.124 RESID 136 (V): CA 62.940 62.940 63.316 -0.376 RESID 136 (V): CB 33.427 33.427 31.947 1.480 RESID 136 (V): H 6.428 6.428 7.529 -1.101 RESID 137 (H): N 117.159 117.159 118.749 -1.590 RESID 137 (H): HA 4.490 4.490 4.781 -0.291 RESID 137 (H): C 172.863 172.863 176.004 -3.141 RESID 137 (H): CA 55.224 55.224 57.436 -2.212 RESID 137 (H): CB 29.640 29.640 32.545 -2.905 RESID 137 (H): H 8.040 8.040 7.819 0.221 RESID 138 (G): N 104.231 104.231 108.165 -3.934 RESID 138 (G): CA 44.931 44.931 45.131 -0.200 RESID 138 (G): H 7.314 7.314 8.591 -1.277 RESID 139 (P): HA 4.655 4.655 4.523 0.132 RESID 139 (P): C 175.688 175.688 176.962 -1.274 RESID 139 (P): CA 64.247 64.247 62.350 1.897 RESID 139 (P): CB 34.522 34.522 32.256 2.266 RESID 140 (F): N 117.517 117.517 116.499 1.018 RESID 140 (F): HA 5.063 5.063 4.481 0.582 RESID 140 (F): C 176.165 176.165 177.515 -1.350 RESID 140 (F): CA 56.863 56.863 59.541 -2.678 RESID 140 (F): CB 38.670 38.670 39.606 -0.936 RESID 140 (F): H 8.326 8.326 8.280 0.046 RESID 141 (I): N 119.485 119.485 121.379 -1.894 RESID 141 (I): HA 5.563 5.563 3.718 1.845 RESID 141 (I): C 176.113 176.113 176.440 -0.327 RESID 141 (I): CA 66.078 66.078 63.603 2.475 RESID 141 (I): CB 35.729 35.729 38.390 -2.661 RESID 141 (I): H 9.250 9.250 8.946 0.304 RESID 142 (A): N 117.432 117.432 119.913 -2.481 RESID 142 (A): HA 4.269 4.269 3.845 0.424 RESID 142 (A): C 177.145 177.145 177.527 -0.382 RESID 142 (A): CA 49.064 49.064 51.867 -2.803 RESID 142 (A): CB 19.320 19.320 18.458 0.862 RESID 142 (A): H 9.176 9.176 7.657 1.519 RESID 143 (G): N 111.518 111.518 105.821 5.697 RESID 143 (G): C 173.768 173.768 174.289 -0.521 RESID 143 (G): CA 45.621 45.621 45.375 0.246 RESID 143 (G): H 7.535 7.535 7.399 0.136 RESID 144 (E): N 121.721 121.721 117.923 3.798 RESID 144 (E): HA 3.996 3.996 4.512 -0.516 RESID 144 (E): C 176.140 176.140 175.286 0.854 RESID 144 (E): CA 58.355 58.355 56.556 1.799 RESID 144 (E): CB 30.601 30.601 33.215 -2.615 RESID 144 (E): H 8.597 8.597 8.099 0.498 RESID 145 (K): N 116.857 116.857 116.916 -0.059 RESID 145 (K): HA 4.564 4.564 4.556 0.008 RESID 145 (K): C 174.738 174.738 174.545 0.193 RESID 145 (K): CA 53.925 53.925 55.528 -1.603 RESID 145 (K): CB 34.238 34.238 34.194 0.044 RESID 145 (K): H 7.804 7.804 7.629 0.175 RESID 146 (I): N 124.311 124.311 121.503 2.808 RESID 146 (I): HA 3.373 3.373 4.229 -0.856 RESID 146 (I): C 173.792 173.792 175.825 -2.033 RESID 146 (I): CA 60.869 60.869 61.409 -0.540 RESID 146 (I): CB 38.255 38.255 35.868 2.387 RESID 146 (I): H 7.642 7.642 8.459 -0.817 RESID 147 (T): N 115.527 115.527 120.007 -4.480 RESID 147 (T): HA 4.527 4.527 4.664 -0.137 RESID 147 (T): C 174.412 174.412 174.760 -0.348 RESID 147 (T): CA 60.360 60.360 59.938 0.422 RESID 147 (T): H 9.269 9.269 8.368 0.901 RESID 148 (A): N 122.973 122.973 123.657 -0.684 RESID 148 (A): HA 5.150 5.150 3.998 1.152 RESID 148 (A): C 178.112 178.112 178.967 -0.855 RESID 148 (A): CA 55.486 55.486 55.215 0.271 RESID 148 (A): CB 18.679 18.679 18.389 0.290 RESID 148 (A): H 9.437 9.437 8.602 0.835 RESID 149 (V): N 118.259 118.259 117.905 0.354 RESID 149 (V): HA 4.539 4.539 3.648 0.891 RESID 149 (V): C 176.894 176.894 178.296 -1.402 RESID 149 (V): CA 65.622 65.622 65.836 -0.214 RESID 149 (V): CB 31.234 31.234 31.573 -0.340 RESID 149 (V): H 8.323 8.323 8.115 0.208 RESID 150 (D): N 120.174 120.174 121.234 -1.060 RESID 150 (D): HA 4.679 4.679 4.510 0.169 RESID 150 (D): C 177.676 177.676 178.687 -1.011 RESID 150 (D): CA 57.495 57.495 58.015 -0.520 RESID 150 (D): H 7.439 7.439 7.883 -0.444 RESID 151 (L): N 114.948 114.948 117.041 -2.093 RESID 151 (L): HA 4.034 4.034 4.298 -0.264 RESID 151 (L): C 176.209 176.209 178.422 -2.213 RESID 151 (L): CA 56.065 56.065 57.212 -1.147 RESID 151 (L): CB 38.974 38.974 41.627 -2.654 RESID 151 (L): H 7.155 7.155 7.583 -0.428 RESID 152 (S): N 108.625 108.625 115.196 -6.571 RESID 152 (S): HA 4.075 4.075 4.396 -0.321 RESID 152 (S): C 177.938 177.938 176.143 1.795 RESID 152 (S): CA 59.097 59.097 60.994 -1.897 RESID 152 (S): CB 63.736 63.736 63.537 0.199 RESID 152 (S): H 7.483 7.483 7.606 -0.123 RESID 153 (L): N 119.508 119.508 122.083 -2.575 RESID 153 (L): HA 3.650 3.650 4.596 -0.946 RESID 153 (L): C 179.297 179.297 178.576 0.721 RESID 153 (L): CA 57.196 57.196 56.865 0.331 RESID 153 (L): CB 42.440 42.440 42.201 0.239 RESID 153 (L): H 8.230 8.230 7.604 0.626 RESID 154 (A): N 120.719 120.719 121.997 -1.278 RESID 154 (A): HA 4.195 4.195 4.273 -0.078 RESID 154 (A): CA 57.740 57.740 57.097 0.643 RESID 154 (A): H 8.794 8.794 8.162 0.632 RESID 155 (P): HA 4.404 4.404 4.318 0.086 RESID 155 (P): C 178.910 178.910 178.200 0.710 RESID 155 (P): CA 66.174 66.174 65.032 1.142 RESID 155 (P): CB 33.708 33.708 31.315 2.393 RESID 156 (K): N 113.941 113.941 119.376 -5.435 RESID 156 (K): HA 3.796 3.796 4.198 -0.402 RESID 156 (K): C 178.308 178.308 178.747 -0.439 RESID 156 (K): CA 60.006 60.006 57.492 2.514 RESID 156 (K): CB 33.227 33.227 31.767 1.460 RESID 156 (K): H 6.614 6.614 7.569 -0.955 RESID 157 (L): N 118.447 118.447 120.971 -2.524 RESID 157 (L): HA 4.158 4.158 3.810 0.348 RESID 157 (L): C 177.812 177.812 178.308 -0.496 RESID 157 (L): CA 57.313 57.313 57.896 -0.583 RESID 157 (L): CB 41.238 41.238 41.689 -0.451 RESID 157 (L): H 8.666 8.666 8.118 0.548 RESID 158 (Y): N 120.992 120.992 120.948 0.044 RESID 158 (Y): HA 4.526 4.526 4.138 0.388 RESID 158 (Y): C 176.573 176.573 177.468 -0.895 RESID 158 (Y): CA 60.699 60.699 61.365 -0.666 RESID 158 (Y): CB 38.360 38.360 38.215 0.145 RESID 158 (Y): H 8.222 8.222 7.904 0.318 RESID 159 (H): N 117.511 117.511 117.604 -0.093 RESID 159 (H): HA 4.961 4.961 3.850 1.111 RESID 159 (H): C 176.233 176.233 177.609 -1.376 RESID 159 (H): CA 62.362 62.362 58.204 4.158 RESID 159 (H): CB 33.064 33.064 29.864 3.200 RESID 159 (H): H 7.894 7.894 7.773 0.121 RESID 160 (L): N 118.595 118.595 121.232 -2.637 RESID 160 (L): HA 3.924 3.924 3.921 0.003 RESID 160 (L): C 181.631 181.631 178.161 3.470 RESID 160 (L): CA 58.364 58.364 58.004 0.360 RESID 160 (L): CB 42.742 42.742 41.124 1.618 RESID 160 (L): H 7.473 7.473 8.188 -0.715 RESID 161 (E): N 118.293 118.293 118.849 -0.556 RESID 161 (E): HA 3.939 3.939 4.058 -0.119 RESID 161 (E): C 180.563 180.563 179.228 1.335 RESID 161 (E): CA 59.923 59.923 59.361 0.562 RESID 161 (E): CB 29.495 29.495 29.660 -0.165 RESID 161 (E): H 8.316 8.316 7.988 0.328 RESID 162 (V): N 119.129 119.129 119.629 -0.500 RESID 162 (V): HA 3.513 3.513 3.642 -0.129 RESID 162 (V): C 179.398 179.398 177.849 1.549 RESID 162 (V): CA 65.808 65.808 66.478 -0.670 RESID 162 (V): CB 32.958 32.958 31.619 1.339 RESID 162 (V): H 8.397 8.397 7.520 0.877 RESID 163 (A): N 120.742 120.742 121.746 -1.004 RESID 163 (A): HA 4.206 4.206 4.081 0.125 RESID 163 (A): C 180.515 180.515 179.653 0.862 RESID 163 (A): CA 55.827 55.827 55.148 0.679 RESID 163 (A): CB 17.682 17.682 18.639 -0.957 RESID 163 (A): H 9.277 9.277 7.784 1.493 RESID 164 (L): N 115.458 115.458 118.881 -3.423 RESID 164 (L): HA 4.109 4.109 4.272 -0.163 RESID 164 (L): C 181.204 181.204 178.747 2.457 RESID 164 (L): CA 58.640 58.640 57.545 1.095 RESID 164 (L): CB 39.383 39.383 41.958 -2.575 RESID 164 (L): H 8.525 8.525 8.357 0.168 RESID 165 (G): N 107.554 107.554 106.792 0.762 RESID 165 (G): C 174.685 174.685 175.746 -1.061 RESID 165 (G): CA 47.944 47.944 47.133 0.811 RESID 165 (G): H 7.708 7.708 7.843 -0.135 RESID 166 (H): N 117.417 117.417 120.434 -3.017 RESID 166 (H): C 176.322 176.322 176.319 0.003 RESID 166 (H): CA 59.279 59.279 58.929 0.350 RESID 166 (H): CB 30.116 30.116 30.152 -0.036 RESID 166 (H): H 7.736 7.736 8.030 -0.294 RESID 167 (F): N 112.250 112.250 117.890 -5.640 RESID 167 (F): HA 4.102 4.102 4.713 -0.611 RESID 167 (F): C 176.903 176.903 175.626 1.277 RESID 167 (F): CA 61.180 61.180 59.425 1.756 RESID 167 (F): CB 38.985 38.985 41.611 -2.626 RESID 167 (F): H 8.760 8.760 7.765 0.995 RESID 168 (K): N 113.086 113.086 119.168 -6.082 RESID 168 (K): HA 4.519 4.519 4.398 0.121 RESID 168 (K): C 174.898 174.898 175.275 -0.377 RESID 168 (K): CA 54.591 54.591 55.292 -0.701 RESID 168 (K): CB 33.979 33.979 32.771 1.208 RESID 168 (K): H 7.000 7.000 8.060 -1.060 RESID 169 (N): N 117.959 117.959 119.144 -1.185 RESID 169 (N): HA 4.655 4.655 4.779 -0.124 RESID 169 (N): C 173.795 173.795 174.314 -0.519 RESID 169 (N): CA 54.057 54.057 54.642 -0.585 RESID 169 (N): CB 37.434 37.434 38.726 -1.292 RESID 169 (N): H 7.102 7.102 8.324 -1.222 RESID 170 (W): N 121.790 121.790 128.985 -7.195 RESID 170 (W): HA 5.407 5.407 4.976 0.431 RESID 170 (W): CA 56.113 56.113 54.781 1.332 RESID 170 (W): H 7.586 7.586 8.496 -0.910 RESID 171 (P): HA 4.836 4.836 4.612 0.224 RESID 172 (I): N 119.720 119.720 121.245 -1.525 RESID 172 (I): HA 4.198 4.198 3.717 0.481 RESID 172 (I): H 7.789 7.789 8.209 -0.420 RESID 173 (P): HA 4.047 4.047 4.420 -0.373 RESID 173 (P): C 176.498 176.498 177.191 -0.693 RESID 173 (P): CA 63.599 63.599 61.887 1.712 RESID 173 (P): CB 32.556 32.556 32.392 0.164 RESID 174 (D): N 119.281 119.281 118.395 0.886 RESID 174 (D): HA 3.941 3.941 4.341 -0.400 RESID 174 (D): C 175.920 175.920 176.853 -0.933 RESID 174 (D): CA 55.465 55.465 55.925 -0.460 RESID 174 (D): CB 40.391 40.391 39.859 0.531 RESID 174 (D): H 7.762 7.762 8.634 -0.872 RESID 175 (N): N 112.280 112.280 116.789 -4.509 RESID 175 (N): HA 4.434 4.434 4.599 -0.165 RESID 175 (N): C 176.651 176.651 175.473 1.178 RESID 175 (N): CA 53.285 53.285 54.279 -0.994 RESID 175 (N): CB 36.894 36.894 38.417 -1.523 RESID 175 (N): H 7.679 7.679 8.182 -0.503 RESID 176 (L): N 125.607 125.607 121.591 4.016 RESID 176 (L): HA 4.540 4.540 4.791 -0.251 RESID 176 (L): C 176.867 176.867 176.627 0.240 RESID 176 (L): CA 52.495 52.495 52.665 -0.170 RESID 176 (L): CB 38.112 38.112 39.294 -1.182 RESID 176 (L): H 7.607 7.607 7.756 -0.149 RESID 177 (T): N 110.739 110.739 120.147 -9.408 RESID 177 (T): HA 3.445 3.445 3.943 -0.498 RESID 177 (T): C 176.685 176.685 176.014 0.671 RESID 177 (T): CA 65.191 65.191 66.593 -1.402 RESID 177 (T): CB 68.505 68.505 68.810 -0.305 RESID 177 (T): H 7.488 7.488 8.583 -1.095 RESID 178 (H): N 122.244 122.244 121.341 0.903 RESID 178 (H): HA 4.171 4.171 4.247 -0.076 RESID 178 (H): C 178.859 178.859 176.868 1.991 RESID 178 (H): CA 59.568 59.568 59.853 -0.285 RESID 178 (H): CB 28.247 28.247 29.410 -1.163 RESID 178 (H): H 9.053 9.053 8.603 0.450 RESID 179 (V): N 123.441 123.441 118.810 4.631 RESID 179 (V): HA 3.423 3.423 2.984 0.439 RESID 179 (V): C 176.945 176.945 177.852 -0.907 RESID 179 (V): CA 66.972 66.972 65.561 1.411 RESID 179 (V): CB 31.530 31.530 31.529 0.001 RESID 179 (V): H 8.326 8.326 7.478 0.848 RESID 180 (L): N 118.738 118.738 120.245 -1.507 RESID 180 (L): HA 3.832 3.832 3.878 -0.046 RESID 180 (L): C 179.703 179.703 178.443 1.260 RESID 180 (L): CA 58.392 58.392 58.284 0.108 RESID 180 (L): CB 40.831 40.831 41.765 -0.934 RESID 180 (L): H 8.101 8.101 8.171 -0.070 RESID 181 (N): N 118.392 118.392 117.348 1.044 RESID 181 (N): HA 4.211 4.211 4.509 -0.298 RESID 181 (N): C 176.060 176.060 178.261 -2.201 RESID 181 (N): CA 56.132 56.132 55.855 0.277 RESID 181 (N): CB 38.629 38.629 38.468 0.161 RESID 181 (N): H 7.792 7.792 8.011 -0.219 RESID 182 (Y): N 123.053 123.053 119.826 3.227 RESID 182 (Y): HA 4.108 4.108 4.394 -0.286 RESID 182 (Y): C 176.505 176.505 177.944 -1.439 RESID 182 (Y): CA 60.637 60.637 60.739 -0.102 RESID 182 (Y): CB 40.559 40.559 37.979 2.580 RESID 182 (Y): H 7.791 7.791 8.448 -0.657 RESID 183 (I): N 115.660 115.660 120.776 -5.116 RESID 183 (I): HA 4.360 4.360 3.571 0.789 RESID 183 (I): C 178.560 178.560 177.564 0.996 RESID 183 (I): CA 65.564 65.564 65.872 -0.308 RESID 183 (I): CB 37.001 37.001 37.659 -0.658 RESID 183 (I): H 8.047 8.047 7.812 0.235 RESID 184 (K): N 118.817 118.817 119.457 -0.640 RESID 184 (K): HA 3.193 3.193 4.051 -0.858 RESID 184 (K): C 179.627 179.627 179.412 0.215 RESID 184 (K): CA 59.318 59.318 59.398 -0.080 RESID 184 (K): CB 31.946 31.946 32.074 -0.128 RESID 184 (K): H 7.138 7.138 7.407 -0.269 RESID 185 (L): N 119.945 119.945 118.822 1.123 RESID 185 (L): HA 4.546 4.546 4.083 0.463 RESID 185 (L): C 179.984 179.984 178.006 1.978 RESID 185 (L): CA 57.394 57.394 57.259 0.135 RESID 185 (L): CB 42.484 42.484 42.302 0.182 RESID 185 (L): H 7.714 7.714 7.446 0.268 RESID 186 (L): N 119.830 119.830 115.770 4.060 RESID 186 (L): HA 3.676 3.676 4.078 -0.402 RESID 186 (L): C 173.819 173.819 179.657 -5.838 RESID 186 (L): CA 57.337 57.337 55.977 1.360 RESID 186 (L): CB 42.114 42.114 42.059 0.055 RESID 186 (L): H 8.136 8.136 7.554 0.582 RESID 187 (F): N 114.822 114.822 121.860 -7.038 RESID 187 (F): HA 3.792 3.792 4.049 -0.257 RESID 187 (F): C 176.955 176.955 175.097 1.858 RESID 187 (F): CA 55.108 55.108 61.421 -6.313 RESID 187 (F): CB 35.306 35.306 39.801 -4.495 RESID 187 (F): H 8.383 8.383 8.366 0.017 RESID 188 (S): N 110.000 110.000 111.393 -1.393 RESID 188 (S): HA 4.315 4.315 4.473 -0.158 RESID 188 (S): C 174.521 174.521 173.158 1.363 RESID 188 (S): CA 58.577 58.577 56.937 1.640 RESID 188 (S): CB 64.097 64.097 62.345 1.752 RESID 188 (S): H 7.224 7.224 7.781 -0.557 RESID 189 (R): N 122.611 122.611 125.135 -2.524 RESID 189 (R): HA 4.161 4.161 4.611 -0.450 RESID 189 (R): C 174.047 174.047 176.632 -2.585 RESID 189 (R): CA 57.181 57.181 55.552 1.629 RESID 189 (R): CB 31.192 31.192 32.162 -0.970 RESID 189 (R): H 7.250 7.250 7.603 -0.353 RESID 190 (E): N 125.134 125.134 126.234 -1.100 RESID 190 (E): HA 3.858 3.858 3.943 -0.085 RESID 190 (E): C 178.013 178.013 178.468 -0.455 RESID 190 (E): CA 59.803 59.803 60.647 -0.844 RESID 190 (E): CB 29.301 29.301 29.552 -0.251 RESID 190 (E): H 9.003 9.003 9.059 -0.056 RESID 191 (S): N 112.425 112.425 114.541 -2.116 RESID 191 (S): HA 3.728 3.728 4.189 -0.461 RESID 191 (S): C 175.915 175.915 176.783 -0.868 RESID 191 (S): CA 60.694 60.694 61.401 -0.707 RESID 191 (S): H 8.447 8.447 8.521 -0.074 RESID 192 (F): N 126.030 126.030 121.096 4.934 RESID 192 (F): HA 3.455 3.455 4.404 -0.949 RESID 192 (F): C 176.537 176.537 177.804 -1.267 RESID 192 (F): CA 62.399 62.399 60.788 1.611 RESID 192 (F): CB 40.570 40.570 38.751 1.819 RESID 192 (F): H 6.843 6.843 7.748 -0.905 RESID 193 (K): N 118.657 118.657 120.726 -2.069 RESID 193 (K): HA 3.584 3.584 3.796 -0.212 RESID 193 (K): C 179.194 179.194 178.175 1.019 RESID 193 (K): CA 60.325 60.325 59.054 1.271 RESID 193 (K): CB 32.268 32.268 32.328 -0.060 RESID 193 (K): H 8.176 8.176 8.317 -0.141 RESID 194 (K): N 113.957 113.957 116.353 -2.396 RESID 194 (K): HA 3.999 3.999 4.156 -0.157 RESID 194 (K): C 177.508 177.508 178.138 -0.630 RESID 194 (K): CA 58.029 58.029 58.552 -0.523 RESID 194 (K): CB 33.705 33.705 33.011 0.694 RESID 194 (K): H 7.980 7.980 7.674 0.306 RESID 195 (T): N 105.020 105.020 109.827 -4.807 RESID 195 (T): HA 4.135 4.135 4.350 -0.215 RESID 195 (T): C 172.172 172.172 175.563 -3.391 RESID 195 (T): CA 60.781 60.781 62.718 -1.938 RESID 195 (T): CB 70.416 70.416 69.938 0.478 RESID 195 (T): H 6.915 6.915 7.650 -0.735 RESID 196 (R): N 120.967 120.967 121.841 -0.874 RESID 196 (R): HA 3.633 3.633 4.396 -0.763 RESID 196 (R): C 174.829 174.829 175.974 -1.145 RESID 196 (R): CA 54.929 54.929 56.078 -1.149 RESID 196 (R): CB 29.579 29.579 30.751 -1.172 RESID 196 (R): H 6.840 6.840 7.407 -0.567 RESID 197 (A): N 125.988 125.988 125.513 0.475 RESID 197 (A): HA 3.620 3.620 4.465 -0.845 RESID 197 (A): C 176.655 176.655 177.021 -0.366 RESID 197 (A): CA 49.903 49.903 51.739 -1.836 RESID 197 (A): CB 19.320 19.320 20.625 -1.305 RESID 197 (A): H 8.141 8.141 8.270 -0.129 RESID 198 (A): N 125.248 125.248 122.480 2.768 RESID 198 (A): HA 4.036 4.036 4.470 -0.434 RESID 198 (A): C 178.829 178.829 178.625 0.204 RESID 198 (A): CA 52.408 52.408 51.537 0.871 RESID 198 (A): CB 18.181 18.181 19.822 -1.641 RESID 198 (A): H 9.117 9.117 8.863 0.254 RESID 199 (E): N 125.038 125.038 122.809 2.229 RESID 199 (E): HA 4.177 4.177 4.036 0.141 RESID 199 (E): C 178.385 178.385 178.999 -0.614 RESID 199 (E): CA 62.031 62.031 60.659 1.372 RESID 199 (E): CB 28.399 28.399 29.753 -1.353 RESID 199 (E): H 9.882 9.882 9.057 0.825 RESID 200 (E): N 114.747 114.747 118.071 -3.324 RESID 200 (E): HA 3.769 3.769 3.894 -0.125 RESID 200 (E): C 178.560 178.560 177.935 0.625 RESID 200 (E): CA 58.987 58.987 59.386 -0.399 RESID 200 (E): CB 28.130 28.130 29.176 -1.046 RESID 200 (E): H 9.287 9.287 8.912 0.375 RESID 201 (H): N 121.036 121.036 116.524 4.512 RESID 201 (H): HA 4.659 4.659 4.500 0.159 RESID 201 (H): C 178.727 178.727 177.071 1.656 RESID 201 (H): CA 57.886 57.886 58.531 -0.645 RESID 201 (H): CB 30.554 30.554 29.928 0.626 RESID 201 (H): H 7.402 7.402 7.722 -0.320 RESID 202 (V): N 124.600 124.600 119.967 4.633 RESID 202 (V): HA 3.822 3.822 3.630 0.192 RESID 202 (V): CA 66.065 66.065 66.165 -0.100 RESID 202 (V): CB 31.630 31.630 31.770 -0.140 RESID 202 (V): H 7.602 7.602 7.284 0.318 RESID 203 (I): N 118.818 118.818 119.586 -0.768 RESID 203 (I): HA 4.718 4.718 3.645 1.073 RESID 203 (I): C 178.344 178.344 177.373 0.971 RESID 203 (I): CA 66.169 66.169 65.530 0.639 RESID 203 (I): CB 32.556 32.556 37.673 -5.117 RESID 203 (I): H 8.037 8.037 7.275 0.762 RESID 204 (A): N 119.499 119.499 121.129 -1.630 RESID 204 (A): HA 3.949 3.949 4.202 -0.253 RESID 204 (A): C 180.157 180.157 178.770 1.387 RESID 204 (A): CA 54.811 54.811 54.271 0.540 RESID 204 (A): CB 18.505 18.505 17.995 0.509 RESID 204 (A): H 7.783 7.783 8.137 -0.354 RESID 205 (G): N 103.052 103.052 105.830 -2.778 RESID 205 (G): C 176.036 176.036 174.525 1.511 RESID 205 (G): CA 46.224 46.224 45.000 1.224 RESID 205 (G): H 7.631 7.631 7.553 0.078 RESID 206 (W): N 118.700 118.700 119.902 -1.202 RESID 206 (W): HA 4.512 4.512 4.840 -0.328 RESID 206 (W): CA 58.953 58.953 57.915 1.038 RESID 206 (W): H 7.606 7.606 7.438 0.168 RESID 208 (P): C 175.934 175.934 177.302 -1.368 RESID 208 (P): CA 64.682 64.682 64.485 0.197 RESID 208 (P): CB 32.811 32.811 31.318 1.493 RESID 209 (K): N 115.918 115.918 115.951 -0.033 RESID 209 (K): HA 4.519 4.519 4.414 0.105 RESID 209 (K): H 7.627 7.627 7.553 0.074 RESID 210 (V): HA 3.551 3.551 4.069 -0.518 RESID 210 (V): C 179.017 179.017 177.427 1.590 RESID 211 (N): N 115.675 115.675 118.651 -2.976 RESID 211 (N): C 174.428 174.428 174.817 -0.389 RESID 211 (N): CA 52.521 52.521 53.926 -1.405 RESID 211 (N): CB 38.698 38.698 38.715 -0.017 RESID 211 (N): H 8.301 8.301 8.269 0.032 N HA C CA CB H RESID 3 (L): 8.748 -0.855 0.343 1.454 -2.773 -0.072 RESID 4 (E): 4.864 0.495 -0.355 -0.240 -0.588 -0.857 RESID 5 (I): -1.050 0.869 -0.976 -1.177 0.114 0.124 RESID 6 (C): -1.072 0.175 0.390 0.188 -0.858 0.817 RESID 7 (V): -3.824 0.455 -1.099 -1.251 -0.198 0.286 RESID 8 (K): 0.330 -0.030 -0.084 0.440 0.608 -0.966 RESID 9 (A): 2.830 -0.142 -1.156 -0.972 0.138 0.486 RESID 10 (A): 1.345 -0.456 -1.988 0.873 -2.578 0.235 RESID 11 (V): 1.126 0.302 -0.407 0.816 -0.955 0.134 RESID 12 (G): 1.382 ----- 0.226 -0.141 ----- 0.097 RESID 13 (A): -0.406 -0.050 ----- -0.019 ----- -0.092 RESID 14 (P): ----- -0.295 -0.287 1.304 1.969 ----- RESID 15 (N): -6.130 -0.152 -0.959 -1.090 -3.207 -0.486 RESID 16 (I): 8.247 -0.380 -0.458 0.074 -1.817 0.847 RESID 17 (L): 6.117 -0.779 -2.353 2.256 -0.565 -0.347 RESID 18 (G): 3.413 ----- -1.081 1.598 ----- -0.200 RESID 19 (D): -8.413 -0.252 -0.065 -0.233 3.148 -0.236 RESID 20 (C): 0.125 -0.665 ----- 2.533 ----- -0.072 RESID 21 (P): ----- -0.337 0.875 -0.806 -0.195 ----- RESID 22 (F): 15.572 -0.379 1.334 1.053 0.703 2.349 RESID 23 (C): 6.287 1.307 0.289 1.200 3.349 2.447 RESID 24 (Q): 0.839 0.640 1.575 1.136 ----- 0.602 RESID 25 (R): -2.045 0.216 -2.510 ----- ----- -0.335 RESID 26 (V): 1.764 -0.153 -1.041 ----- ----- -0.593 RESID 27 (L): -0.667 0.024 -0.279 ----- ----- 0.873 RESID 28 (L): -2.405 -0.115 -0.698 ----- ----- 1.264 RESID 29 (S): -0.684 -0.328 -1.892 ----- ----- -0.237 RESID 30 (L): -1.720 -1.004 0.232 ----- ----- 0.591 RESID 31 (E): -3.491 0.793 2.624 -0.303 -0.060 0.295 RESID 32 (E): -0.310 -0.196 -0.474 0.535 -0.915 0.867 RESID 33 (K): -0.770 -0.220 -1.465 0.961 1.515 -0.232 RESID 34 (K): 0.727 -0.195 -0.735 -0.256 -0.845 0.252 RESID 35 (I): 6.819 -0.280 ----- 0.405 ----- 0.389 RESID 36 (P): ----- -0.944 0.944 0.082 0.044 ----- RESID 37 (Y): 0.397 -0.011 -1.074 -0.167 0.539 0.184 RESID 38 (K): -0.662 -0.106 -0.744 -0.621 0.977 -0.287 RESID 39 (S): 0.224 0.643 -0.230 -1.036 ----- -0.225 RESID 40 (H): -5.710 -0.027 2.968 -0.290 1.961 0.420 RESID 41 (L): -0.543 -0.373 -1.208 -0.934 -1.082 0.261 RESID 42 (I): 1.950 -0.101 -0.749 -1.931 2.947 0.256 RESID 43 (N): 0.012 0.138 1.129 -1.091 -0.197 0.065 RESID 44 (L): 8.106 -0.304 1.426 0.901 0.205 0.614 RESID 45 (G): 1.434 ----- -0.352 0.679 ----- 0.077 RESID 46 (D): 0.464 -0.138 -2.042 -0.649 -2.105 -0.888 RESID 47 (K): 1.839 -0.477 ----- -0.510 ----- 0.101 RESID 48 (P): ----- 0.332 -0.659 -3.221 0.359 ----- RESID 49 (Q): 5.490 -0.490 -0.258 0.320 -1.112 0.339 RESID 50 (W): -5.077 -0.146 ----- -2.387 -2.105 -0.438 RESID 51 (F): 6.185 -0.665 -2.161 -2.413 -0.522 -1.869 RESID 52 (L): 0.535 -0.520 0.243 -1.266 -0.904 -0.611 RESID 53 (E): -2.511 -0.250 -0.853 -0.598 -0.289 -0.610 RESID 54 (I): -1.618 0.667 0.325 -6.930 3.029 -0.260 RESID 55 (S): -1.566 0.079 ----- -2.030 ----- -0.268 RESID 56 (P): ----- -0.140 1.178 0.520 -0.062 ----- RESID 57 (E): -1.523 -0.279 0.165 0.121 -0.400 0.115 RESID 58 (G): 1.631 ----- -0.579 -0.012 ----- 0.647 RESID 59 (K): -1.560 -0.281 0.586 0.578 2.373 -1.110 RESID 60 (V): -5.655 -0.491 ----- -0.042 ----- 0.171 RESID 61 (P): ----- 0.403 -0.340 -1.126 ----- ----- RESID 62 (V): 2.153 -0.890 -0.104 1.045 -0.340 -0.593 RESID 63 (V): 3.697 1.005 -1.892 -1.920 2.733 0.618 RESID 64 (K): 1.325 -0.922 -0.693 -0.241 -2.333 -0.602 RESID 65 (I): 0.760 -0.262 -0.687 -1.489 -2.408 -0.134 RESID 66 (D): -1.085 ----- -0.798 0.372 -0.674 -0.060 RESID 67 (D): 0.093 -0.220 -0.367 -0.420 0.024 -0.271 RESID 68 (K): 2.108 -0.117 -0.508 -0.616 -0.776 -0.096 RESID 69 (W): 1.605 -1.056 2.058 1.901 -3.011 0.757 RESID 70 (V): 7.034 -0.341 -0.278 1.184 -1.081 1.582 RESID 71 (A): 3.468 0.426 0.558 -1.183 1.538 -0.482 RESID 72 (D): -9.305 -0.472 -0.269 1.887 -0.686 -0.234 RESID 73 (S): 3.265 0.444 -0.349 2.716 -33.693 0.616 RESID 74 (D): -0.154 -0.433 0.030 1.656 -0.126 -0.386 RESID 75 (V): 0.256 -0.195 1.905 0.132 -2.542 0.072 RESID 76 (I): -1.121 -0.712 -0.214 1.780 1.273 0.588 RESID 77 (V): -6.058 -0.057 1.133 0.870 -0.953 0.395 RESID 78 (G): 0.819 ----- 0.985 0.434 ----- -0.099 RESID 79 (I): 1.366 0.015 1.005 0.337 ----- -0.165 RESID 80 (L): -2.138 -0.282 -0.232 -0.709 0.066 0.871 RESID 81 (E): -0.391 -0.441 -1.920 -0.779 0.596 -1.043 RESID 82 (E): -1.294 -0.314 1.257 0.230 0.419 -0.662 RESID 83 (K): -1.072 -0.405 0.961 2.037 0.278 0.771 RESID 84 (N): -5.406 0.196 ----- -0.353 ----- 0.088 RESID 85 (P): ----- 0.053 ----- ----- ----- ----- RESID 88 (P): ----- -0.064 0.960 0.171 0.970 ----- RESID 89 (L): -3.494 -0.050 -0.146 -0.192 4.030 1.334 RESID 90 (A): -1.182 -0.443 0.911 1.774 0.601 -0.581 RESID 91 (T): 3.950 -0.228 ----- 2.239 ----- 1.034 RESID 92 (P): ----- 0.347 ----- ----- ----- ----- RESID 93 (P): ----- -0.455 0.513 2.869 -0.674 ----- RESID 94 (E): -1.211 -0.008 -1.677 -0.863 -1.105 1.077 RESID 95 (F): 0.383 0.788 -1.733 -5.740 1.842 -0.006 RESID 96 (A): -1.525 -0.379 -0.528 0.909 -0.042 -0.586 RESID 97 (S): -6.065 0.242 -1.656 -3.710 1.378 0.765 RESID 98 (V): 3.708 -0.287 -1.759 -1.361 -1.050 -0.993 RESID 99 (G): 5.351 ----- 1.480 -2.232 ----- 0.621 RESID 100 (S): 0.061 -0.509 0.440 0.922 0.524 -0.076 RESID 101 (K): -0.693 0.039 0.443 -2.504 -1.703 1.471 RESID 102 (I): 1.120 0.276 -1.018 0.945 ----- 0.370 RESID 103 (F): -0.673 ----- ----- -0.141 ----- 1.084 RESID 104 (P): ----- -0.592 0.895 0.174 -1.005 ----- RESID 105 (S): -3.786 0.032 0.486 0.273 ----- -0.437 RESID 106 (F): 6.852 0.051 -2.644 -2.609 -2.167 0.878 RESID 107 (V): 3.439 -1.346 -0.279 0.085 -0.073 0.163 RESID 108 (K): -5.518 -0.119 0.207 -0.204 0.584 -0.699 RESID 109 (F): 2.844 0.353 0.321 -2.071 0.764 -0.321 RESID 110 (L): 1.837 -1.285 -1.205 1.209 -1.613 1.089 RESID 111 (K): -6.061 -0.456 -1.125 -1.055 0.149 -0.611 RESID 112 (S): 0.565 -0.441 2.984 0.504 -1.345 -0.783 RESID 113 (K): 3.789 -0.082 -0.831 -0.873 -0.176 0.351 RESID 114 (D): -1.752 0.298 ----- -2.938 ----- 0.092 RESID 115 (P): ----- 0.098 1.485 0.493 2.286 ----- RESID 116 (N): -6.669 0.346 1.329 -0.196 -0.032 0.140 RESID 117 (D): -5.900 -0.416 ----- -1.183 ----- -0.187 RESID 118 (G): 0.395 ----- 1.044 -1.825 ----- -0.277 RESID 119 (T): 4.538 0.094 3.348 0.927 1.141 0.842 RESID 120 (E): 5.438 -1.162 -1.012 0.725 ----- 1.445 RESID 121 (Q): -1.174 0.155 -0.154 0.997 -1.493 -0.237 RESID 122 (A): -1.812 -0.000 1.016 0.162 -0.032 0.217 RESID 123 (L): -0.426 0.256 -0.260 0.178 -0.835 -0.343 RESID 124 (L): 0.207 -0.272 0.621 -0.061 -0.059 0.657 RESID 125 (E): 0.081 -0.133 -3.157 0.345 4.110 0.476 RESID 126 (E): -0.973 0.497 1.318 -0.023 0.004 -0.377 RESID 127 (L): 2.157 -0.257 -0.122 0.830 0.295 0.372 RESID 128 (K): 2.192 -0.253 0.639 0.106 0.048 0.989 RESID 129 (A): 0.027 -0.016 2.183 -0.411 -1.089 0.349 RESID 130 (L): 1.353 -0.058 -0.773 -0.271 -1.055 -0.241 RESID 131 (D): 1.568 -0.280 -0.675 0.883 3.269 -0.204 RESID 132 (G): -4.698 ----- 0.096 -0.360 ----- 0.298 RESID 133 (H): 1.067 -0.265 0.169 1.419 0.984 -0.344 RESID 134 (L): 0.592 0.060 -0.307 -1.910 1.586 -0.226 RESID 135 (K): 3.481 -1.426 -1.182 0.490 -0.027 -0.411 RESID 136 (V): 0.842 -0.450 0.124 -0.376 1.480 -1.101 RESID 137 (H): -1.590 -0.291 -3.141 -2.212 -2.905 0.221 RESID 138 (G): -3.934 ----- ----- -0.200 ----- -1.277 RESID 139 (P): ----- 0.132 -1.274 1.897 2.266 ----- RESID 140 (F): 1.018 0.582 -1.350 -2.678 -0.936 0.046 RESID 141 (I): -1.894 1.845 -0.327 2.475 -2.661 0.304 RESID 142 (A): -2.481 0.424 -0.382 -2.803 0.862 1.519 RESID 143 (G): 5.697 ----- -0.521 0.246 ----- 0.136 RESID 144 (E): 3.798 -0.516 0.854 1.799 -2.615 0.498 RESID 145 (K): -0.059 0.008 0.193 -1.603 0.044 0.175 RESID 146 (I): 2.808 -0.856 -2.033 -0.540 2.387 -0.817 RESID 147 (T): -4.480 -0.137 -0.348 0.422 ----- 0.901 RESID 148 (A): -0.684 1.152 -0.855 0.271 0.290 0.835 RESID 149 (V): 0.354 0.891 -1.402 -0.214 -0.340 0.208 RESID 150 (D): -1.060 0.169 -1.011 -0.520 ----- -0.444 RESID 151 (L): -2.093 -0.264 -2.213 -1.147 -2.654 -0.428 RESID 152 (S): -6.571 -0.321 1.795 -1.897 0.199 -0.123 RESID 153 (L): -2.575 -0.946 0.721 0.331 0.239 0.626 RESID 154 (A): -1.278 -0.078 ----- 0.643 ----- 0.632 RESID 155 (P): ----- 0.086 0.710 1.142 2.393 ----- RESID 156 (K): -5.435 -0.402 -0.439 2.514 1.460 -0.955 RESID 157 (L): -2.524 0.348 -0.496 -0.583 -0.451 0.548 RESID 158 (Y): 0.044 0.388 -0.895 -0.666 0.145 0.318 RESID 159 (H): -0.093 1.111 -1.376 4.158 3.200 0.121 RESID 160 (L): -2.637 0.003 3.470 0.360 1.618 -0.715 RESID 161 (E): -0.556 -0.119 1.335 0.562 -0.165 0.328 RESID 162 (V): -0.500 -0.129 1.549 -0.670 1.339 0.877 RESID 163 (A): -1.004 0.125 0.862 0.679 -0.957 1.493 RESID 164 (L): -3.423 -0.163 2.457 1.095 -2.575 0.168 RESID 165 (G): 0.762 ----- -1.061 0.811 ----- -0.135 RESID 166 (H): -3.017 ----- 0.003 0.350 -0.036 -0.294 RESID 167 (F): -5.640 -0.611 1.277 1.756 -2.626 0.995 RESID 168 (K): -6.082 0.121 -0.377 -0.701 1.208 -1.060 RESID 169 (N): -1.185 -0.124 -0.519 -0.585 -1.292 -1.222 RESID 170 (W): -7.195 0.431 ----- 1.332 ----- -0.910 RESID 171 (P): ----- 0.224 ----- ----- ----- ----- RESID 172 (I): -1.525 0.481 ----- ----- ----- -0.420 RESID 173 (P): ----- -0.373 -0.693 1.712 0.164 ----- RESID 174 (D): 0.886 -0.400 -0.933 -0.460 0.531 -0.872 RESID 175 (N): -4.509 -0.165 1.178 -0.994 -1.523 -0.503 RESID 176 (L): 4.016 -0.251 0.240 -0.170 -1.182 -0.149 RESID 177 (T): -9.408 -0.498 0.671 -1.402 -0.305 -1.095 RESID 178 (H): 0.903 -0.076 1.991 -0.285 -1.163 0.450 RESID 179 (V): 4.631 0.439 -0.907 1.411 0.001 0.848 RESID 180 (L): -1.507 -0.046 1.260 0.108 -0.934 -0.070 RESID 181 (N): 1.044 -0.298 -2.201 0.277 0.161 -0.219 RESID 182 (Y): 3.227 -0.286 -1.439 -0.102 2.580 -0.657 RESID 183 (I): -5.116 0.789 0.996 -0.308 -0.658 0.235 RESID 184 (K): -0.640 -0.858 0.215 -0.080 -0.128 -0.269 RESID 185 (L): 1.123 0.463 1.978 0.135 0.182 0.268 RESID 186 (L): 4.060 -0.402 -5.838 1.360 0.055 0.582 RESID 187 (F): -7.038 -0.257 1.858 -6.313 -4.495 0.017 RESID 188 (S): -1.393 -0.158 1.363 1.640 1.752 -0.557 RESID 189 (R): -2.524 -0.450 -2.585 1.629 -0.970 -0.353 RESID 190 (E): -1.100 -0.085 -0.455 -0.844 -0.251 -0.056 RESID 191 (S): -2.116 -0.461 -0.868 -0.707 ----- -0.074 RESID 192 (F): 4.934 -0.949 -1.267 1.611 1.819 -0.905 RESID 193 (K): -2.069 -0.212 1.019 1.271 -0.060 -0.141 RESID 194 (K): -2.396 -0.157 -0.630 -0.523 0.694 0.306 RESID 195 (T): -4.807 -0.215 -3.391 -1.938 0.478 -0.735 RESID 196 (R): -0.874 -0.763 -1.145 -1.149 -1.172 -0.567 RESID 197 (A): 0.475 -0.845 -0.366 -1.836 -1.305 -0.129 RESID 198 (A): 2.768 -0.434 0.204 0.871 -1.641 0.254 RESID 199 (E): 2.229 0.141 -0.614 1.372 -1.353 0.825 RESID 200 (E): -3.324 -0.125 0.625 -0.399 -1.046 0.375 RESID 201 (H): 4.512 0.159 1.656 -0.645 0.626 -0.320 RESID 202 (V): 4.633 0.192 ----- -0.100 -0.140 0.318 RESID 203 (I): -0.768 1.073 0.971 0.639 -5.117 0.762 RESID 204 (A): -1.630 -0.253 1.387 0.540 0.509 -0.354 RESID 205 (G): -2.778 ----- 1.511 1.224 ----- 0.078 RESID 206 (W): -1.202 -0.328 ----- 1.038 ----- 0.168 RESID 208 (P): ----- ----- -1.368 0.197 1.493 ----- RESID 209 (K): -0.033 0.105 ----- ----- ----- 0.074 RESID 210 (V): ----- -0.518 1.590 ----- ----- ----- RESID 211 (N): -2.976 ----- -0.389 -1.405 -0.017 0.032 DATA CS_STAT_INFO N RMS: 3.625 ppm Count: 188 Average Difference: 0.161 +/- 3.631 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 212 Average Difference: 0.080 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 1.345 ppm Count: 185 Average Difference: 0.127 +/- 1.343 ppm DATA CS_STAT_INFO CA RMS: 1.489 ppm Count: 195 Average Difference: 0.087 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 3.100 ppm Count: 159 Average Difference: 0.301 +/- 3.095 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 188 Average Difference: -0.070 +/- 0.664 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.737 -0.889 RESID 2 (A): C 173.222 173.222 176.730 -3.508 RESID 2 (A): CA 51.367 51.367 51.669 -0.302 RESID 2 (A): CB 17.444 17.444 19.815 -2.371 RESID 3 (L): N 122.319 122.319 117.412 4.907 RESID 3 (L): HA 4.444 4.444 5.151 -0.707 RESID 3 (L): C 175.857 175.857 175.071 0.786 RESID 3 (L): CA 55.803 55.803 53.972 1.831 RESID 3 (L): CB 42.463 42.463 45.150 -2.687 RESID 3 (L): H 8.213 8.213 7.961 0.252 RESID 4 (E): N 122.191 122.191 118.587 3.604 RESID 4 (E): HA 5.388 5.388 5.131 0.257 RESID 4 (E): C 174.434 174.434 175.297 -0.863 RESID 4 (E): CA 54.926 54.926 55.296 -0.370 RESID 4 (E): CB 33.875 33.875 33.065 0.810 RESID 4 (E): H 7.559 7.559 8.130 -0.571 RESID 5 (I): N 118.743 118.743 123.959 -5.216 RESID 5 (I): HA 5.698 5.698 4.812 0.886 RESID 5 (I): C 173.632 173.632 174.886 -1.254 RESID 5 (I): CA 57.956 57.956 58.099 -0.142 RESID 5 (I): CB 42.474 42.474 38.098 4.376 RESID 5 (I): H 8.926 8.926 9.088 -0.162 RESID 6 (C): N 124.294 124.294 128.378 -4.084 RESID 6 (C): HA 5.635 5.635 5.091 0.544 RESID 6 (C): C 174.149 174.149 173.556 0.593 RESID 6 (C): CA 57.738 57.738 57.279 0.459 RESID 6 (C): CB 29.415 29.415 28.091 1.324 RESID 6 (C): H 9.212 9.212 8.229 0.983 RESID 7 (V): N 112.896 112.896 122.380 -9.484 RESID 7 (V): HA 5.021 5.021 4.556 0.465 RESID 7 (V): C 172.892 172.892 174.117 -1.225 RESID 7 (V): CA 58.150 58.150 59.053 -0.902 RESID 7 (V): CB 35.177 35.177 35.700 -0.523 RESID 7 (V): H 8.603 8.603 8.746 -0.143 RESID 8 (K): N 122.147 122.147 120.693 1.454 RESID 8 (K): HA 4.180 4.180 4.216 -0.036 RESID 8 (K): C 176.317 176.317 176.544 -0.227 RESID 8 (K): CA 57.123 57.123 57.034 0.089 RESID 8 (K): CB 33.884 33.884 32.465 1.419 RESID 8 (K): H 7.056 7.056 7.864 -0.808 RESID 9 (A): N 131.173 131.173 127.083 4.090 RESID 9 (A): HA 4.375 4.375 4.666 -0.291 RESID 9 (A): C 176.185 176.185 177.553 -1.368 RESID 9 (A): CA 50.563 50.563 51.020 -0.457 RESID 9 (A): CB 19.909 19.909 20.010 -0.101 RESID 9 (A): H 8.522 8.522 8.006 0.516 RESID 10 (A): N 123.972 123.972 122.514 1.458 RESID 10 (A): HA 3.816 3.816 4.340 -0.524 RESID 10 (A): C 175.228 175.228 177.460 -2.232 RESID 10 (A): CA 52.434 52.434 51.238 1.196 RESID 10 (A): CB 16.315 16.315 19.236 -2.921 RESID 10 (A): H 8.300 8.300 7.916 0.384 RESID 11 (V): N 126.998 126.998 124.722 2.276 RESID 11 (V): HA 4.015 4.015 3.783 0.232 RESID 11 (V): C 176.595 176.595 177.003 -0.408 RESID 11 (V): CA 65.137 65.137 64.423 0.714 RESID 11 (V): CB 30.902 30.902 31.866 -0.964 RESID 11 (V): H 8.891 8.891 8.803 0.088 RESID 12 (G): N 115.319 115.319 113.915 1.404 RESID 12 (G): C 173.856 173.856 173.788 0.068 RESID 12 (G): CA 44.932 44.932 45.324 -0.392 RESID 12 (G): H 8.724 8.724 8.615 0.109 RESID 13 (A): N 122.777 122.777 122.788 -0.011 RESID 13 (A): HA 4.606 4.606 4.632 -0.026 RESID 13 (A): CA 50.275 50.275 50.178 0.097 RESID 13 (A): H 7.484 7.484 7.432 0.052 RESID 14 (P): HA 4.210 4.210 4.468 -0.258 RESID 14 (P): C 175.142 175.142 175.690 -0.548 RESID 14 (P): CA 64.241 64.241 62.851 1.390 RESID 14 (P): CB 32.002 32.002 30.340 1.662 RESID 15 (N): N 113.015 113.015 117.782 -4.767 RESID 15 (N): HA 4.669 4.669 4.726 -0.057 RESID 15 (N): C 173.734 173.734 174.578 -0.844 RESID 15 (N): CA 52.463 52.463 53.298 -0.835 RESID 15 (N): CB 38.029 38.029 40.714 -2.685 RESID 15 (N): H 8.118 8.118 8.129 -0.011 RESID 16 (I): N 123.096 123.096 119.001 4.095 RESID 16 (I): HA 4.120 4.120 4.273 -0.153 RESID 16 (I): C 173.791 173.791 174.563 -0.772 RESID 16 (I): CA 59.097 59.097 59.743 -0.646 RESID 16 (I): CB 39.026 39.026 41.533 -2.507 RESID 16 (I): H 8.103 8.103 7.199 0.904 RESID 17 (L): N 127.361 127.361 122.510 4.851 RESID 17 (L): HA 3.671 3.671 4.308 -0.637 RESID 17 (L): C 174.960 174.960 177.810 -2.850 RESID 17 (L): CA 57.165 57.165 55.678 1.487 RESID 17 (L): CB 42.017 42.017 41.802 0.215 RESID 17 (L): H 8.164 8.164 8.617 -0.453 RESID 18 (G): N 111.499 111.499 110.168 1.331 RESID 18 (G): C 171.844 171.844 173.569 -1.725 RESID 18 (G): CA 44.740 44.740 43.580 1.160 RESID 18 (G): H 7.777 7.777 8.284 -0.507 RESID 19 (D): N 111.392 111.392 119.427 -8.035 RESID 19 (D): HA 4.434 4.434 4.592 -0.158 RESID 19 (D): C 175.221 175.221 175.171 0.050 RESID 19 (D): CA 53.177 53.177 53.721 -0.544 RESID 19 (D): CB 43.313 43.313 38.305 5.008 RESID 19 (D): H 8.337 8.337 8.548 -0.211 RESID 20 (C): N 125.162 125.162 121.515 3.647 RESID 20 (C): HA 4.515 4.515 4.895 -0.380 RESID 20 (C): CA 58.197 58.197 56.314 1.883 RESID 20 (C): H 7.851 7.851 7.990 -0.139 RESID 21 (P): HA 4.025 4.025 4.376 -0.351 RESID 21 (P): C 178.610 178.610 177.709 0.901 RESID 21 (P): CA 64.429 64.429 65.069 -0.640 RESID 21 (P): CB 31.806 31.806 31.762 0.044 RESID 22 (F): N 130.369 130.369 115.844 14.525 RESID 22 (F): HA 4.170 4.170 4.481 -0.311 RESID 22 (F): C 178.858 178.858 177.657 1.201 RESID 22 (F): CA 61.118 61.118 59.571 1.547 RESID 22 (F): CB 37.816 37.816 37.699 0.117 RESID 22 (F): H 9.171 9.171 8.218 0.953 RESID 23 (C): N 126.329 126.329 118.981 7.348 RESID 23 (C): HA 5.487 5.487 4.111 1.376 RESID 23 (C): C 177.495 177.495 176.990 0.505 RESID 23 (C): CA 64.160 64.160 62.412 1.748 RESID 23 (C): CB 29.302 29.302 26.293 3.009 RESID 23 (C): H 10.200 10.200 7.776 2.424 RESID 24 (Q): N 119.585 119.585 119.453 0.132 RESID 24 (Q): HA 4.694 4.694 3.912 0.782 RESID 24 (Q): C 180.149 180.149 178.368 1.781 RESID 24 (Q): CA 59.793 59.793 59.160 0.633 RESID 24 (Q): H 8.490 8.490 8.314 0.176 RESID 25 (R): N 118.568 118.568 120.129 -1.561 RESID 25 (R): HA 4.289 4.289 4.085 0.204 RESID 25 (R): C 176.331 176.331 178.675 -2.344 RESID 25 (R): H 7.476 7.476 7.764 -0.288 RESID 26 (V): N 118.806 118.806 118.734 0.072 RESID 26 (V): HA 3.658 3.658 3.655 0.003 RESID 26 (V): C 176.818 176.818 178.378 -1.560 RESID 26 (V): H 7.165 7.165 7.409 -0.244 RESID 27 (L): N 119.846 119.846 119.719 0.127 RESID 27 (L): HA 3.688 3.688 3.727 -0.039 RESID 27 (L): C 178.651 178.651 179.057 -0.406 RESID 27 (L): H 8.147 8.147 7.801 0.346 RESID 28 (L): N 117.145 117.145 119.025 -1.880 RESID 28 (L): HA 3.681 3.681 3.956 -0.275 RESID 28 (L): C 178.526 178.526 179.348 -0.822 RESID 28 (L): H 9.178 9.178 8.604 0.574 RESID 29 (S): N 114.735 114.735 114.923 -0.188 RESID 29 (S): HA 3.757 3.757 4.215 -0.458 RESID 29 (S): C 174.586 174.586 176.771 -2.185 RESID 29 (S): H 7.258 7.258 7.626 -0.368 RESID 30 (L): N 120.722 120.722 123.473 -2.751 RESID 30 (L): HA 3.102 3.102 4.179 -1.077 RESID 30 (L): C 179.040 179.040 178.944 0.096 RESID 30 (L): H 7.821 7.821 7.640 0.181 RESID 31 (E): N 115.934 115.934 118.112 -2.178 RESID 31 (E): HA 4.937 4.937 4.177 0.760 RESID 31 (E): C 181.549 181.549 179.457 2.092 RESID 31 (E): CA 58.679 58.679 58.846 -0.167 RESID 31 (E): CB 29.437 29.437 29.338 0.099 RESID 31 (E): H 8.321 8.321 7.975 0.346 RESID 32 (E): N 118.896 118.896 119.508 -0.612 RESID 32 (E): HA 3.933 3.933 4.120 -0.187 RESID 32 (E): C 178.135 178.135 178.140 -0.005 RESID 32 (E): CA 58.963 58.963 58.678 0.285 RESID 32 (E): CB 28.669 28.669 29.689 -1.020 RESID 32 (E): H 8.709 8.709 8.122 0.587 RESID 33 (K): N 114.721 114.721 116.501 -1.780 RESID 33 (K): HA 4.072 4.072 4.228 -0.156 RESID 33 (K): C 174.459 174.459 175.956 -1.497 RESID 33 (K): CA 56.231 56.231 56.315 -0.084 RESID 33 (K): CB 33.877 33.877 32.770 1.107 RESID 33 (K): H 7.491 7.491 7.412 0.079 RESID 34 (K): N 116.758 116.758 115.686 1.072 RESID 34 (K): HA 3.776 3.776 4.022 -0.246 RESID 34 (K): C 175.711 175.711 176.185 -0.474 RESID 34 (K): CA 56.894 56.894 57.107 -0.213 RESID 34 (K): CB 28.836 28.836 30.012 -1.176 RESID 34 (K): H 7.663 7.663 7.366 0.297 RESID 35 (I): N 122.098 122.098 120.583 1.515 RESID 35 (I): HA 4.304 4.304 4.303 0.001 RESID 35 (I): CA 58.622 58.622 59.005 -0.383 RESID 35 (I): H 8.080 8.080 7.489 0.591 RESID 36 (P): HA 3.630 3.630 4.618 -0.988 RESID 36 (P): C 176.140 176.140 175.492 0.648 RESID 36 (P): CA 62.719 62.719 62.678 0.041 RESID 36 (P): CB 32.369 32.369 32.351 0.018 RESID 37 (Y): N 116.131 116.131 115.975 0.156 RESID 37 (Y): HA 5.330 5.330 5.436 -0.106 RESID 37 (Y): C 173.387 173.387 173.761 -0.374 RESID 37 (Y): CA 55.470 55.470 56.142 -0.671 RESID 37 (Y): CB 41.591 41.591 41.101 0.490 RESID 37 (Y): H 7.800 7.800 7.844 -0.044 RESID 38 (K): N 121.946 121.946 122.045 -0.099 RESID 38 (K): HA 4.431 4.431 4.706 -0.275 RESID 38 (K): C 174.738 174.738 175.588 -0.850 RESID 38 (K): CA 54.361 54.361 54.904 -0.543 RESID 38 (K): CB 34.923 34.923 35.337 -0.414 RESID 38 (K): H 8.503 8.503 8.435 0.068 RESID 39 (S): N 120.077 120.077 120.870 -0.793 RESID 39 (S): HA 5.385 5.385 5.080 0.305 RESID 39 (S): C 173.918 173.918 174.132 -0.214 RESID 39 (S): CA 56.397 56.397 57.890 -1.493 RESID 39 (S): H 8.582 8.582 8.745 -0.163 RESID 40 (H): N 122.433 122.433 125.555 -3.122 RESID 40 (H): HA 4.869 4.869 4.850 0.019 RESID 40 (H): C 177.411 177.411 173.077 4.334 RESID 40 (H): CA 54.135 54.135 55.190 -1.055 RESID 40 (H): CB 31.834 31.834 33.483 -1.649 RESID 40 (H): H 9.181 9.181 8.874 0.307 RESID 41 (L): N 124.941 124.941 125.707 -0.766 RESID 41 (L): HA 4.212 4.212 5.005 -0.793 RESID 41 (L): C 176.019 176.019 176.385 -0.366 RESID 41 (L): CA 54.091 54.091 53.289 0.801 RESID 41 (L): CB 41.484 41.484 44.329 -2.845 RESID 41 (L): H 8.962 8.962 8.369 0.593 RESID 42 (I): N 125.196 125.196 123.585 1.611 RESID 42 (I): HA 3.872 3.872 4.236 -0.364 RESID 42 (I): C 174.635 174.635 175.635 -1.000 RESID 42 (I): CA 57.216 57.216 61.066 -3.850 RESID 42 (I): CB 39.117 39.117 38.632 0.485 RESID 42 (I): H 9.004 9.004 8.622 0.382 RESID 43 (N): N 127.683 127.683 127.793 -0.110 RESID 43 (N): HA 4.656 4.656 4.672 -0.016 RESID 43 (N): C 176.253 176.253 175.437 0.816 RESID 43 (N): CA 50.962 50.962 51.950 -0.988 RESID 43 (N): CB 36.858 36.858 37.128 -0.270 RESID 43 (N): H 8.886 8.886 9.052 -0.166 RESID 44 (L): N 125.852 125.852 118.952 6.900 RESID 44 (L): HA 3.699 3.699 3.930 -0.231 RESID 44 (L): C 177.784 177.784 176.706 1.078 RESID 44 (L): CA 56.673 56.673 55.803 0.870 RESID 44 (L): CB 40.064 40.064 39.825 0.239 RESID 44 (L): H 8.334 8.334 8.331 0.003 RESID 45 (G): N 105.251 105.251 102.970 2.281 RESID 45 (G): C 173.363 173.363 173.756 -0.393 RESID 45 (G): CA 45.032 45.032 44.605 0.428 RESID 45 (G): H 8.057 8.057 8.362 -0.305 RESID 46 (D): N 122.673 122.673 123.109 -0.436 RESID 46 (D): HA 4.514 4.514 4.556 -0.042 RESID 46 (D): C 173.785 173.785 175.013 -1.228 RESID 46 (D): CA 52.786 52.786 54.431 -1.645 RESID 46 (D): CB 39.985 39.985 41.081 -1.096 RESID 46 (D): H 7.352 7.352 7.811 -0.459 RESID 47 (K): N 123.186 123.186 125.148 -1.962 RESID 47 (K): HA 3.955 3.955 4.577 -0.622 RESID 47 (K): CA 55.241 55.241 53.375 1.866 RESID 47 (K): H 8.417 8.417 8.076 0.341 RESID 48 (P): HA 4.450 4.450 4.393 0.057 RESID 48 (P): C 177.591 177.591 177.271 0.320 RESID 48 (P): CA 61.590 61.590 62.399 -0.809 RESID 48 (P): CB 32.544 32.544 32.750 -0.206 RESID 49 (Q): N 123.601 123.601 119.268 4.333 RESID 49 (Q): HA 3.692 3.692 4.054 -0.362 RESID 49 (Q): C 178.311 178.311 177.970 0.341 RESID 49 (Q): CA 59.294 59.294 59.610 -0.316 RESID 49 (Q): CB 27.497 27.497 28.281 -0.784 RESID 49 (Q): H 8.874 8.874 8.734 0.140 RESID 50 (W): N 114.994 114.994 118.556 -3.562 RESID 50 (W): HA 4.132 4.132 4.292 -0.160 RESID 50 (W): CA 58.508 58.508 60.102 -1.594 RESID 50 (W): CB 26.997 26.997 29.395 -2.398 RESID 50 (W): H 7.970 7.970 8.402 -0.432 RESID 51 (F): N 122.480 122.480 116.887 5.593 RESID 51 (F): HA 3.400 3.400 4.106 -0.706 RESID 51 (F): C 175.345 175.345 177.781 -2.436 RESID 51 (F): CA 59.355 59.355 59.358 -0.003 RESID 51 (F): CB 38.476 38.476 37.763 0.713 RESID 51 (F): H 5.898 5.898 7.768 -1.870 RESID 52 (L): N 120.486 120.486 118.292 2.194 RESID 52 (L): HA 3.506 3.506 4.257 -0.751 RESID 52 (L): C 178.694 178.694 178.358 0.336 RESID 52 (L): CA 55.953 55.953 56.741 -0.788 RESID 52 (L): CB 40.775 40.775 41.680 -0.905 RESID 52 (L): H 7.023 7.023 7.270 -0.247 RESID 53 (E): N 115.068 115.068 117.346 -2.278 RESID 53 (E): HA 3.744 3.744 4.021 -0.277 RESID 53 (E): C 177.190 177.190 177.924 -0.734 RESID 53 (E): CA 58.228 58.228 58.600 -0.372 RESID 53 (E): CB 29.441 29.441 29.536 -0.095 RESID 53 (E): H 7.178 7.178 7.847 -0.669 RESID 54 (I): N 115.822 115.822 115.964 -0.142 RESID 54 (I): HA 3.991 3.991 3.646 0.345 RESID 54 (I): C 176.523 176.523 176.615 -0.092 RESID 54 (I): CA 55.349 55.349 61.798 -6.449 RESID 54 (I): CB 41.426 41.426 38.398 3.028 RESID 54 (I): H 6.613 6.613 6.815 -0.202 RESID 55 (S): N 113.054 113.054 115.813 -2.759 RESID 55 (S): HA 4.421 4.421 4.681 -0.260 RESID 55 (S): CA 53.131 53.131 55.455 -2.324 RESID 55 (S): H 7.349 7.349 7.895 -0.546 RESID 56 (P): HA 4.253 4.253 4.473 -0.220 RESID 56 (P): C 178.505 178.505 177.151 1.354 RESID 56 (P): CA 64.897 64.897 64.536 0.361 RESID 56 (P): CB 32.053 32.053 32.032 0.021 RESID 57 (E): N 114.958 114.958 115.772 -0.814 RESID 57 (E): HA 4.143 4.143 4.558 -0.415 RESID 57 (E): C 177.257 177.257 176.722 0.535 RESID 57 (E): CA 56.067 56.067 55.693 0.374 RESID 57 (E): CB 29.651 29.651 30.281 -0.630 RESID 57 (E): H 8.398 8.398 7.632 0.766 RESID 58 (G): N 109.464 109.464 108.033 1.431 RESID 58 (G): C 173.105 173.105 174.449 -1.344 RESID 58 (G): CA 46.463 46.463 46.071 0.392 RESID 58 (G): H 8.425 8.425 7.716 0.709 RESID 59 (K): N 117.040 117.040 119.487 -2.447 RESID 59 (K): HA 4.298 4.298 4.564 -0.266 RESID 59 (K): C 175.997 175.997 173.988 2.009 RESID 59 (K): CA 56.030 56.030 55.600 0.430 RESID 59 (K): CB 34.302 34.302 32.824 1.478 RESID 59 (K): H 6.747 6.747 7.726 -0.979 RESID 60 (V): N 109.975 109.975 115.332 -5.357 RESID 60 (V): HA 4.318 4.318 4.701 -0.383 RESID 60 (V): CA 58.159 58.159 57.855 0.304 RESID 60 (V): H 7.883 7.883 7.216 0.667 RESID 61 (P): HA 5.202 5.202 4.840 0.362 RESID 61 (P): C 175.919 175.919 176.115 -0.196 RESID 61 (P): CA 61.583 61.583 62.738 -1.155 RESID 62 (V): N 113.035 113.035 113.487 -0.452 RESID 62 (V): HA 3.963 3.963 4.875 -0.912 RESID 62 (V): C 174.919 174.919 174.309 0.610 RESID 62 (V): CA 60.500 60.500 59.148 1.352 RESID 62 (V): CB 35.179 35.179 35.797 -0.618 RESID 62 (V): H 7.569 7.569 8.263 -0.694 RESID 63 (V): N 124.000 124.000 120.997 3.003 RESID 63 (V): HA 5.307 5.307 4.548 0.759 RESID 63 (V): C 172.715 172.715 174.301 -1.586 RESID 63 (V): CA 59.545 59.545 61.189 -1.644 RESID 63 (V): CB 35.907 35.907 33.845 2.062 RESID 63 (V): H 9.122 9.122 8.675 0.447 RESID 64 (K): N 130.388 130.388 129.256 1.132 RESID 64 (K): HA 4.067 4.067 5.028 -0.961 RESID 64 (K): C 174.781 174.781 175.900 -1.119 RESID 64 (K): CA 54.922 54.922 55.123 -0.201 RESID 64 (K): CB 30.886 30.886 32.969 -2.083 RESID 64 (K): H 8.208 8.208 8.704 -0.496 RESID 65 (I): N 128.922 128.922 128.048 0.874 RESID 65 (I): HA 4.019 4.019 4.114 -0.095 RESID 65 (I): C 174.635 174.635 175.254 -0.619 RESID 65 (I): CA 59.785 59.785 61.674 -1.889 RESID 65 (I): CB 35.970 35.970 37.231 -1.261 RESID 65 (I): H 8.626 8.626 8.286 0.340 RESID 66 (D): N 127.369 127.369 128.929 -1.560 RESID 66 (D): C 174.467 174.467 175.415 -0.948 RESID 66 (D): CA 56.148 56.148 55.396 0.752 RESID 66 (D): CB 38.893 38.893 39.945 -1.052 RESID 66 (D): H 8.866 8.866 8.897 -0.031 RESID 67 (D): N 113.944 113.944 114.961 -1.017 RESID 67 (D): HA 4.070 4.070 4.576 -0.506 RESID 67 (D): C 174.427 174.427 175.222 -0.795 RESID 67 (D): CA 55.156 55.156 55.627 -0.471 RESID 67 (D): CB 40.421 40.421 40.711 -0.290 RESID 67 (D): H 8.434 8.434 8.734 -0.300 RESID 68 (K): N 119.956 119.956 117.228 2.728 RESID 68 (K): HA 4.572 4.572 4.316 0.256 RESID 68 (K): C 174.040 174.040 174.621 -0.581 RESID 68 (K): CA 54.676 54.676 54.997 -0.321 RESID 68 (K): CB 35.489 35.489 35.055 0.434 RESID 68 (K): H 7.577 7.577 7.721 -0.144 RESID 69 (W): N 122.853 122.853 117.351 5.502 RESID 69 (W): HA 4.854 4.854 5.723 -0.869 RESID 69 (W): C 176.556 176.556 174.572 1.984 RESID 69 (W): CA 56.882 56.882 55.637 1.245 RESID 69 (W): CB 28.888 28.888 31.850 -2.962 RESID 69 (W): H 8.687 8.687 7.703 0.984 RESID 70 (V): N 127.990 127.990 117.439 10.551 RESID 70 (V): HA 4.129 4.129 4.804 -0.675 RESID 70 (V): C 173.745 173.745 174.019 -0.274 RESID 70 (V): CA 62.587 62.587 59.572 3.014 RESID 70 (V): CB 34.259 34.259 35.457 -1.198 RESID 70 (V): H 9.547 9.547 8.431 1.116 RESID 71 (A): N 129.558 129.558 125.576 3.982 RESID 71 (A): HA 4.967 4.967 4.917 0.050 RESID 71 (A): C 176.223 176.223 177.019 -0.796 RESID 71 (A): CA 50.761 50.761 51.705 -0.944 RESID 71 (A): CB 21.705 21.705 19.775 1.930 RESID 71 (A): H 8.255 8.255 8.463 -0.208 RESID 72 (D): N 111.587 111.587 117.601 -6.014 RESID 72 (D): HA 4.074 4.074 4.544 -0.470 RESID 72 (D): C 177.047 177.047 177.641 -0.594 RESID 72 (D): CA 56.238 56.238 53.850 2.388 RESID 72 (D): CB 40.919 40.919 41.042 -0.123 RESID 72 (D): H 7.976 7.976 8.155 -0.179 RESID 73 (S): N 121.884 121.884 113.448 8.436 RESID 73 (S): HA 4.703 4.703 3.946 0.757 RESID 73 (S): C 174.737 174.737 175.872 -1.135 RESID 73 (S): CA 63.512 63.512 61.185 2.327 RESID 73 (S): CB 29.925 29.925 62.197 -32.272 RESID 73 (S): H 9.236 9.236 8.180 1.056 RESID 74 (D): N 120.812 120.812 121.578 -0.766 RESID 74 (D): HA 4.228 4.228 4.477 -0.249 RESID 74 (D): C 178.633 178.633 177.153 1.480 RESID 74 (D): CA 57.903 57.903 56.302 1.601 RESID 74 (D): CB 40.768 40.768 40.617 0.151 RESID 74 (D): H 8.115 8.115 8.065 0.050 RESID 75 (V): N 122.478 122.478 118.941 3.537 RESID 75 (V): HA 3.542 3.542 3.888 -0.346 RESID 75 (V): C 179.590 179.590 177.507 2.083 RESID 75 (V): CA 65.454 65.454 64.935 0.519 RESID 75 (V): CB 29.243 29.243 32.508 -3.265 RESID 75 (V): H 7.368 7.368 7.456 -0.088 RESID 76 (I): N 118.682 118.682 121.438 -2.756 RESID 76 (I): HA 3.090 3.090 3.737 -0.647 RESID 76 (I): C 177.629 177.629 177.057 0.572 RESID 76 (I): CA 65.986 65.986 64.841 1.145 RESID 76 (I): CB 38.893 38.893 37.919 0.974 RESID 76 (I): H 8.717 8.717 7.998 0.719 RESID 77 (V): N 112.358 112.358 116.633 -4.275 RESID 77 (V): HA 3.644 3.644 3.727 -0.083 RESID 77 (V): C 178.463 178.463 176.029 2.434 RESID 77 (V): CA 66.791 66.791 63.834 2.958 RESID 77 (V): CB 30.486 30.486 31.579 -1.093 RESID 77 (V): H 7.923 7.923 7.450 0.473 RESID 78 (G): N 108.147 108.147 106.434 1.713 RESID 78 (G): C 176.557 176.557 175.689 0.868 RESID 78 (G): CA 46.996 46.996 45.978 1.018 RESID 78 (G): H 7.373 7.373 7.333 0.040 RESID 79 (I): N 124.258 124.258 122.829 1.429 RESID 79 (I): HA 3.789 3.789 3.816 -0.027 RESID 79 (I): C 178.569 178.569 177.341 1.228 RESID 79 (I): CA 64.946 64.946 65.069 -0.123 RESID 79 (I): H 7.900 7.900 8.255 -0.355 RESID 80 (L): N 117.638 117.638 121.193 -3.555 RESID 80 (L): HA 3.721 3.721 3.965 -0.244 RESID 80 (L): C 178.708 178.708 178.078 0.630 RESID 80 (L): CA 57.887 57.887 58.110 -0.223 RESID 80 (L): CB 41.708 41.708 41.605 0.103 RESID 80 (L): H 8.332 8.332 7.531 0.801 RESID 81 (E): N 117.844 117.844 116.730 1.114 RESID 81 (E): HA 3.630 3.630 3.992 -0.362 RESID 81 (E): C 177.263 177.263 179.625 -2.362 RESID 81 (E): CA 58.441 58.441 58.964 -0.523 RESID 81 (E): CB 29.607 29.607 29.188 0.419 RESID 81 (E): H 7.444 7.444 7.659 -0.215 RESID 82 (E): N 117.032 117.032 119.868 -2.836 RESID 82 (E): HA 3.860 3.860 4.082 -0.222 RESID 82 (E): C 178.850 178.850 177.776 1.074 RESID 82 (E): CA 58.686 58.686 58.692 -0.006 RESID 82 (E): CB 29.866 29.866 29.642 0.224 RESID 82 (E): H 7.352 7.352 7.873 -0.521 RESID 83 (K): N 115.040 115.040 116.315 -1.275 RESID 83 (K): HA 4.012 4.012 4.356 -0.344 RESID 83 (K): C 176.701 176.701 176.351 0.350 RESID 83 (K): CA 57.068 57.068 55.125 1.943 RESID 83 (K): CB 33.157 33.157 32.058 1.099 RESID 83 (K): H 8.178 8.178 7.741 0.437 RESID 84 (N): N 115.812 115.812 120.715 -4.903 RESID 84 (N): HA 5.094 5.094 4.784 0.310 RESID 84 (N): CA 50.993 50.993 52.388 -1.395 RESID 84 (N): H 7.568 7.568 7.494 0.074 RESID 85 (P): HA 4.522 4.522 4.580 -0.058 RESID 88 (P): HA 4.404 4.404 4.486 -0.082 RESID 88 (P): C 177.373 177.373 175.929 1.444 RESID 88 (P): CA 63.203 63.203 62.904 0.298 RESID 88 (P): CB 32.108 32.108 32.756 -0.648 RESID 89 (L): N 122.635 122.635 121.567 1.068 RESID 89 (L): HA 4.527 4.527 4.572 -0.045 RESID 89 (L): C 175.965 175.965 176.323 -0.358 RESID 89 (L): CA 53.265 53.265 53.969 -0.704 RESID 89 (L): CB 44.294 44.294 42.534 1.760 RESID 89 (L): H 9.718 9.718 8.139 1.579 RESID 90 (A): N 122.752 122.752 123.554 -0.802 RESID 90 (A): HA 4.026 4.026 4.459 -0.433 RESID 90 (A): C 177.874 177.874 177.252 0.622 RESID 90 (A): CA 53.715 53.715 51.881 1.834 RESID 90 (A): CB 18.560 18.560 17.678 0.882 RESID 90 (A): H 7.170 7.170 8.169 -0.999 RESID 91 (T): N 122.865 122.865 115.444 7.421 RESID 91 (T): HA 4.369 4.369 4.680 -0.311 RESID 91 (T): CA 61.192 61.192 58.149 3.043 RESID 91 (T): H 8.714 8.714 7.712 1.002 RESID 92 (P): HA 5.148 5.148 4.869 0.279 RESID 93 (P): HA 4.065 4.065 4.459 -0.394 RESID 93 (P): C 178.504 178.504 178.121 0.383 RESID 93 (P): CA 65.229 65.229 62.238 2.991 RESID 93 (P): CB 31.823 31.823 32.268 -0.445 RESID 94 (E): N 117.719 117.719 118.821 -1.102 RESID 94 (E): HA 3.924 3.924 3.884 0.040 RESID 94 (E): C 177.340 177.340 178.912 -1.572 RESID 94 (E): CA 58.483 58.483 59.209 -0.726 RESID 94 (E): CB 27.860 27.860 28.861 -1.001 RESID 94 (E): H 9.612 9.612 8.424 1.188 RESID 95 (F): N 117.543 117.543 116.924 0.619 RESID 95 (F): HA 4.948 4.948 4.372 0.576 RESID 95 (F): C 175.509 175.509 178.014 -2.505 RESID 95 (F): CA 54.683 54.683 60.167 -5.484 RESID 95 (F): CB 40.003 40.003 38.014 1.989 RESID 95 (F): H 7.890 7.890 7.627 0.263 RESID 96 (A): N 119.931 119.931 122.081 -2.150 RESID 96 (A): HA 3.799 3.799 4.127 -0.328 RESID 96 (A): C 178.386 178.386 178.922 -0.536 RESID 96 (A): CA 55.419 55.419 54.834 0.584 RESID 96 (A): CB 18.822 18.822 18.599 0.223 RESID 96 (A): H 7.194 7.194 7.928 -0.734 RESID 97 (S): N 109.667 109.667 114.653 -4.986 RESID 97 (S): HA 4.510 4.510 4.313 0.197 RESID 97 (S): C 175.082 175.082 176.927 -1.845 RESID 97 (S): CA 57.679 57.679 60.744 -3.065 RESID 97 (S): CB 63.729 63.729 63.438 0.291 RESID 97 (S): H 8.379 8.379 7.604 0.775 RESID 98 (V): N 126.440 126.440 123.206 3.234 RESID 98 (V): HA 3.441 3.441 3.857 -0.416 RESID 98 (V): C 176.681 176.681 178.337 -1.656 RESID 98 (V): CA 64.899 64.899 66.010 -1.111 RESID 98 (V): CB 30.148 30.148 31.818 -1.670 RESID 98 (V): H 7.190 7.190 7.915 -0.725 RESID 99 (G): N 113.063 113.063 108.136 4.927 RESID 99 (G): C 177.175 177.175 175.789 1.386 RESID 99 (G): CA 45.430 45.430 47.747 -2.317 RESID 99 (G): H 8.628 8.628 8.293 0.335 RESID 100 (S): N 116.309 116.309 116.388 -0.079 RESID 100 (S): HA 3.964 3.964 4.411 -0.447 RESID 100 (S): C 176.123 176.123 175.787 0.336 RESID 100 (S): CA 61.835 61.835 60.452 1.383 RESID 100 (S): CB 63.268 63.268 62.422 0.846 RESID 100 (S): H 7.899 7.899 8.077 -0.178 RESID 101 (K): N 119.823 119.823 120.980 -1.157 RESID 101 (K): HA 4.489 4.489 4.281 0.208 RESID 101 (K): C 178.306 178.306 177.784 0.522 RESID 101 (K): CA 55.992 55.992 58.518 -2.526 RESID 101 (K): CB 31.858 31.858 32.854 -0.996 RESID 101 (K): H 9.026 9.026 7.601 1.425 RESID 102 (I): N 123.208 123.208 119.495 3.713 RESID 102 (I): HA 4.196 4.196 3.994 0.202 RESID 102 (I): C 176.462 176.462 177.362 -0.900 RESID 102 (I): CA 66.851 66.851 64.272 2.579 RESID 102 (I): H 7.902 7.902 7.537 0.365 RESID 103 (F): N 119.708 119.708 120.724 -1.016 RESID 103 (F): CA 63.818 63.818 63.704 0.114 RESID 103 (F): H 9.664 9.664 8.310 1.354 RESID 104 (P): HA 3.815 3.815 4.154 -0.339 RESID 104 (P): C 179.640 179.640 178.255 1.385 RESID 104 (P): CA 65.727 65.727 64.828 0.899 RESID 104 (P): CB 30.011 30.011 30.869 -0.858 RESID 105 (S): N 113.094 113.094 116.528 -3.434 RESID 105 (S): HA 4.097 4.097 3.934 0.163 RESID 105 (S): C 176.990 176.990 176.045 0.945 RESID 105 (S): CA 62.385 62.385 61.098 1.287 RESID 105 (S): H 7.191 7.191 7.436 -0.245 RESID 106 (F): N 128.207 128.207 118.973 9.234 RESID 106 (F): HA 4.336 4.336 4.519 -0.183 RESID 106 (F): C 174.640 174.640 177.141 -2.501 RESID 106 (F): CA 59.637 59.637 59.999 -0.362 RESID 106 (F): CB 36.845 36.845 37.971 -1.126 RESID 106 (F): H 8.767 8.767 7.699 1.067 RESID 107 (V): N 122.668 122.668 121.491 1.177 RESID 107 (V): HA 1.926 1.926 3.410 -1.484 RESID 107 (V): C 177.013 177.013 177.542 -0.529 RESID 107 (V): CA 66.785 66.785 66.579 0.207 RESID 107 (V): CB 31.227 31.227 31.083 0.144 RESID 107 (V): H 7.656 7.656 6.862 0.794 RESID 108 (K): N 115.475 115.475 120.014 -4.539 RESID 108 (K): HA 3.670 3.670 3.858 -0.188 RESID 108 (K): C 179.042 179.042 178.112 0.930 RESID 108 (K): CA 59.396 59.396 58.850 0.546 RESID 108 (K): CB 32.539 32.539 32.029 0.510 RESID 108 (K): H 7.124 7.124 7.438 -0.314 RESID 109 (F): N 118.134 118.134 114.596 3.538 RESID 109 (F): HA 4.685 4.685 4.387 0.298 RESID 109 (F): C 177.169 177.169 178.109 -0.940 RESID 109 (F): CA 57.809 57.809 58.923 -1.115 RESID 109 (F): CB 39.427 39.427 38.837 0.589 RESID 109 (F): H 7.239 7.239 7.464 -0.225 RESID 110 (L): N 121.378 121.378 118.606 2.772 RESID 110 (L): HA 2.948 2.948 4.432 -1.484 RESID 110 (L): C 176.756 176.756 178.112 -1.356 RESID 110 (L): CA 57.958 57.958 57.876 0.082 RESID 110 (L): CB 40.379 40.379 42.056 -1.677 RESID 110 (L): H 8.673 8.673 8.109 0.564 RESID 111 (K): N 111.191 111.191 120.305 -9.114 RESID 111 (K): HA 3.684 3.684 4.291 -0.607 RESID 111 (K): C 175.985 175.985 175.322 0.663 RESID 111 (K): CA 57.117 57.117 56.108 1.009 RESID 111 (K): CB 33.039 33.039 30.962 2.077 RESID 111 (K): H 7.099 7.099 7.730 -0.631 RESID 112 (S): N 114.765 114.765 113.073 1.692 RESID 112 (S): HA 4.018 4.018 4.552 -0.534 RESID 112 (S): C 176.588 176.588 172.645 3.943 RESID 112 (S): CA 58.864 58.864 57.999 0.865 RESID 112 (S): CB 62.564 62.564 64.479 -1.915 RESID 112 (S): H 6.943 6.943 7.683 -0.740 RESID 113 (K): N 128.239 128.239 123.675 4.564 RESID 113 (K): HA 4.578 4.578 4.649 -0.071 RESID 113 (K): C 175.235 175.235 175.830 -0.595 RESID 113 (K): CA 54.420 54.420 55.281 -0.861 RESID 113 (K): CB 32.703 32.703 32.699 0.004 RESID 113 (K): H 8.918 8.918 8.535 0.383 RESID 114 (D): N 120.988 120.988 122.381 -1.393 RESID 114 (D): HA 5.075 5.075 4.751 0.324 RESID 114 (D): CA 50.164 50.164 52.971 -2.807 RESID 114 (D): H 7.975 7.975 7.648 0.327 RESID 115 (P): HA 4.462 4.462 4.338 0.124 RESID 115 (P): C 177.103 177.103 175.964 1.139 RESID 115 (P): CA 63.487 63.487 62.484 1.003 RESID 115 (P): CB 32.451 32.451 30.048 2.403 RESID 116 (N): N 115.697 115.697 119.442 -3.745 RESID 116 (N): HA 4.930 4.930 4.371 0.559 RESID 116 (N): C 175.666 175.666 174.926 0.740 RESID 116 (N): CA 52.966 52.966 54.293 -1.327 RESID 116 (N): CB 39.101 39.101 38.577 0.524 RESID 116 (N): H 8.319 8.319 7.941 0.378 RESID 117 (D): N 118.852 118.852 125.214 -6.362 RESID 117 (D): HA 4.291 4.291 4.742 -0.451 RESID 117 (D): CA 54.398 54.398 55.534 -1.136 RESID 117 (D): H 7.623 7.623 8.028 -0.405 RESID 118 (G): N 108.732 108.732 108.793 -0.061 RESID 118 (G): C 176.672 176.672 175.531 1.141 RESID 118 (G): CA 45.699 45.699 47.490 -1.791 RESID 118 (G): H 8.589 8.589 8.850 -0.261 RESID 119 (T): N 116.328 116.328 112.472 3.856 RESID 119 (T): HA 3.826 3.826 3.732 0.094 RESID 119 (T): C 179.237 179.237 175.705 3.532 RESID 119 (T): CA 65.725 65.725 65.178 0.547 RESID 119 (T): CB 69.060 69.060 68.408 0.652 RESID 119 (T): H 8.827 8.827 7.726 1.101 RESID 120 (E): N 127.137 127.137 120.936 6.201 RESID 120 (E): HA 2.222 2.222 3.782 -1.560 RESID 120 (E): C 177.416 177.416 178.557 -1.141 RESID 120 (E): CA 59.576 59.576 58.875 0.701 RESID 120 (E): H 8.719 8.719 8.236 0.483 RESID 121 (Q): N 117.420 117.420 118.514 -1.094 RESID 121 (Q): HA 4.233 4.233 4.216 0.017 RESID 121 (Q): C 178.081 178.081 178.277 -0.196 RESID 121 (Q): CA 59.728 59.728 57.955 1.773 RESID 121 (Q): CB 27.025 27.025 28.827 -1.802 RESID 121 (Q): H 7.778 7.778 7.564 0.214 RESID 122 (A): N 121.070 121.070 123.801 -2.731 RESID 122 (A): HA 4.063 4.063 4.122 -0.059 RESID 122 (A): C 180.410 180.410 179.377 1.033 RESID 122 (A): CA 55.013 55.013 55.022 -0.008 RESID 122 (A): CB 18.039 18.039 18.327 -0.288 RESID 122 (A): H 7.773 7.773 8.008 -0.235 RESID 123 (L): N 118.605 118.605 120.403 -1.798 RESID 123 (L): HA 4.067 4.067 4.178 -0.111 RESID 123 (L): C 178.651 178.651 178.342 0.309 RESID 123 (L): CA 57.624 57.624 57.825 -0.201 RESID 123 (L): CB 40.392 40.392 41.911 -1.519 RESID 123 (L): H 7.185 7.185 7.825 -0.640 RESID 124 (L): N 120.280 120.280 119.819 0.461 RESID 124 (L): HA 3.960 3.960 4.004 -0.044 RESID 124 (L): C 179.228 179.228 178.646 0.582 RESID 124 (L): CA 58.625 58.625 58.094 0.531 RESID 124 (L): CB 41.753 41.753 41.681 0.072 RESID 124 (L): H 8.513 8.513 7.566 0.947 RESID 125 (E): N 118.247 118.247 118.299 -0.052 RESID 125 (E): HA 3.941 3.941 4.049 -0.108 RESID 125 (E): C 176.250 176.250 179.420 -3.170 RESID 125 (E): CA 59.513 59.513 59.310 0.203 RESID 125 (E): CB 32.896 32.896 28.956 3.940 RESID 125 (E): H 8.398 8.398 7.990 0.408 RESID 126 (E): N 118.526 118.526 119.834 -1.308 RESID 126 (E): HA 4.661 4.661 4.166 0.495 RESID 126 (E): C 180.722 180.722 179.396 1.326 RESID 126 (E): CA 58.824 58.824 58.779 0.045 RESID 126 (E): CB 29.540 29.540 29.487 0.053 RESID 126 (E): H 7.480 7.480 7.862 -0.382 RESID 127 (L): N 121.843 121.843 120.093 1.750 RESID 127 (L): HA 3.979 3.979 4.058 -0.079 RESID 127 (L): C 178.723 178.723 178.905 -0.182 RESID 127 (L): CA 58.141 58.141 58.032 0.109 RESID 127 (L): CB 42.060 42.060 41.846 0.214 RESID 127 (L): H 8.580 8.580 8.403 0.177 RESID 128 (K): N 121.130 121.130 119.722 1.408 RESID 128 (K): HA 3.805 3.805 3.974 -0.169 RESID 128 (K): C 179.386 179.386 178.575 0.811 RESID 128 (K): CA 59.767 59.767 59.667 0.100 RESID 128 (K): CB 32.086 32.086 32.261 -0.176 RESID 128 (K): H 9.034 9.034 8.180 0.854 RESID 129 (A): N 123.054 123.054 122.484 0.570 RESID 129 (A): HA 4.168 4.168 3.940 0.228 RESID 129 (A): C 181.182 181.182 179.112 2.070 RESID 129 (A): CA 54.822 54.822 55.070 -0.248 RESID 129 (A): CB 17.462 17.462 17.971 -0.509 RESID 129 (A): H 7.878 7.878 7.625 0.253 RESID 130 (L): N 121.009 121.009 119.325 1.684 RESID 130 (L): HA 3.984 3.984 3.964 0.020 RESID 130 (L): C 177.426 177.426 178.501 -1.075 RESID 130 (L): CA 57.653 57.653 57.111 0.541 RESID 130 (L): CB 40.935 40.935 41.935 -1.000 RESID 130 (L): H 7.564 7.564 7.629 -0.065 RESID 131 (D): N 120.652 120.652 119.731 0.921 RESID 131 (D): HA 4.144 4.144 4.437 -0.293 RESID 131 (D): C 177.697 177.697 178.512 -0.815 RESID 131 (D): CA 59.192 59.192 58.177 1.015 RESID 131 (D): CB 44.040 44.040 40.888 3.152 RESID 131 (D): H 8.426 8.426 8.327 0.099 RESID 132 (G): N 102.718 102.718 106.856 -4.138 RESID 132 (G): C 176.694 176.694 176.770 -0.076 RESID 132 (G): CA 46.864 46.864 47.074 -0.210 RESID 132 (G): H 8.349 8.349 8.248 0.101 RESID 133 (H): N 122.295 122.295 121.261 1.034 RESID 133 (H): HA 4.125 4.125 4.455 -0.330 RESID 133 (H): C 177.935 177.935 177.596 0.339 RESID 133 (H): CA 60.850 60.850 57.574 3.276 RESID 133 (H): CB 31.196 31.196 30.292 0.904 RESID 133 (H): H 7.856 7.856 7.532 0.324 RESID 134 (L): N 119.514 119.514 121.453 -1.939 RESID 134 (L): HA 4.213 4.213 4.162 0.051 RESID 134 (L): C 178.328 178.328 177.826 0.502 RESID 134 (L): CA 56.394 56.394 58.359 -1.965 RESID 134 (L): CB 43.012 43.012 41.898 1.114 RESID 134 (L): H 8.257 8.257 8.657 -0.400 RESID 135 (K): N 119.999 119.999 117.059 2.940 RESID 135 (K): HA 2.763 2.763 4.086 -1.323 RESID 135 (K): C 176.746 176.746 178.661 -1.915 RESID 135 (K): CA 59.281 59.281 59.008 0.273 RESID 135 (K): CB 32.223 32.223 32.331 -0.108 RESID 135 (K): H 7.679 7.679 7.836 -0.157 RESID 136 (V): N 112.493 112.493 118.765 -6.272 RESID 136 (V): HA 3.730 3.730 3.706 0.024 RESID 136 (V): C 176.418 176.418 177.732 -1.314 RESID 136 (V): CA 62.940 62.940 65.115 -2.175 RESID 136 (V): CB 33.427 33.427 31.799 1.628 RESID 136 (V): H 6.428 6.428 7.778 -1.350 RESID 137 (H): N 117.159 117.159 116.370 0.789 RESID 137 (H): HA 4.490 4.490 4.458 0.032 RESID 137 (H): C 172.863 172.863 176.218 -3.355 RESID 137 (H): CA 55.224 55.224 57.910 -2.686 RESID 137 (H): CB 29.640 29.640 30.806 -1.166 RESID 137 (H): H 8.040 8.040 7.643 0.397 RESID 138 (G): N 104.231 104.231 107.799 -3.568 RESID 138 (G): CA 44.931 44.931 44.841 0.090 RESID 138 (G): H 7.314 7.314 8.602 -1.288 RESID 139 (P): HA 4.655 4.655 4.335 0.320 RESID 139 (P): C 175.688 175.688 176.645 -0.957 RESID 139 (P): CA 64.247 64.247 62.408 1.839 RESID 139 (P): CB 34.522 34.522 32.162 2.360 RESID 140 (F): N 117.517 117.517 116.014 1.503 RESID 140 (F): HA 5.063 5.063 4.429 0.634 RESID 140 (F): C 176.165 176.165 178.012 -1.847 RESID 140 (F): CA 56.863 56.863 58.639 -1.776 RESID 140 (F): CB 38.670 38.670 39.254 -0.584 RESID 140 (F): H 8.326 8.326 8.009 0.317 RESID 141 (I): N 119.485 119.485 121.821 -2.336 RESID 141 (I): HA 5.563 5.563 3.515 2.048 RESID 141 (I): C 176.113 176.113 176.519 -0.406 RESID 141 (I): CA 66.078 66.078 64.231 1.847 RESID 141 (I): CB 35.729 35.729 37.991 -2.262 RESID 141 (I): H 9.250 9.250 8.651 0.599 RESID 142 (A): N 117.432 117.432 118.573 -1.141 RESID 142 (A): HA 4.269 4.269 4.003 0.266 RESID 142 (A): C 177.145 177.145 178.141 -0.996 RESID 142 (A): CA 49.064 49.064 52.360 -3.296 RESID 142 (A): CB 19.320 19.320 18.988 0.331 RESID 142 (A): H 9.176 9.176 7.891 1.285 RESID 143 (G): N 111.518 111.518 105.235 6.283 RESID 143 (G): C 173.768 173.768 174.313 -0.545 RESID 143 (G): CA 45.621 45.621 45.867 -0.246 RESID 143 (G): H 7.535 7.535 7.925 -0.390 RESID 144 (E): N 121.721 121.721 118.376 3.345 RESID 144 (E): HA 3.996 3.996 4.432 -0.436 RESID 144 (E): C 176.140 176.140 175.570 0.570 RESID 144 (E): CA 58.355 58.355 56.779 1.576 RESID 144 (E): CB 30.601 30.601 32.551 -1.950 RESID 144 (E): H 8.597 8.597 8.451 0.146 RESID 145 (K): N 116.857 116.857 116.285 0.572 RESID 145 (K): HA 4.564 4.564 4.685 -0.121 RESID 145 (K): C 174.738 174.738 174.808 -0.070 RESID 145 (K): CA 53.925 53.925 54.694 -0.769 RESID 145 (K): CB 34.238 34.238 34.461 -0.223 RESID 145 (K): H 7.804 7.804 7.815 -0.011 RESID 146 (I): N 124.311 124.311 121.653 2.658 RESID 146 (I): HA 3.373 3.373 4.142 -0.769 RESID 146 (I): C 173.792 173.792 176.061 -2.269 RESID 146 (I): CA 60.869 60.869 62.402 -1.533 RESID 146 (I): CB 38.255 38.255 37.194 1.061 RESID 146 (I): H 7.642 7.642 8.563 -0.921 RESID 147 (T): N 115.527 115.527 119.415 -3.888 RESID 147 (T): HA 4.527 4.527 4.752 -0.225 RESID 147 (T): C 174.412 174.412 174.988 -0.576 RESID 147 (T): CA 60.360 60.360 59.691 0.669 RESID 147 (T): H 9.269 9.269 7.897 1.372 RESID 148 (A): N 122.973 122.973 121.745 1.228 RESID 148 (A): HA 5.150 5.150 4.026 1.124 RESID 148 (A): C 178.112 178.112 179.607 -1.495 RESID 148 (A): CA 55.486 55.486 55.236 0.250 RESID 148 (A): CB 18.679 18.679 18.420 0.259 RESID 148 (A): H 9.437 9.437 8.264 1.173 RESID 149 (V): N 118.259 118.259 116.861 1.398 RESID 149 (V): HA 4.539 4.539 3.673 0.866 RESID 149 (V): C 176.894 176.894 177.885 -0.991 RESID 149 (V): CA 65.622 65.622 66.138 -0.515 RESID 149 (V): CB 31.234 31.234 31.557 -0.323 RESID 149 (V): H 8.323 8.323 7.527 0.796 RESID 150 (D): N 120.174 120.174 120.724 -0.550 RESID 150 (D): HA 4.679 4.679 4.678 0.001 RESID 150 (D): C 177.676 177.676 179.137 -1.461 RESID 150 (D): CA 57.495 57.495 57.402 0.093 RESID 150 (D): H 7.439 7.439 7.785 -0.346 RESID 151 (L): N 114.948 114.948 119.586 -4.638 RESID 151 (L): HA 4.034 4.034 4.132 -0.098 RESID 151 (L): C 176.209 176.209 178.865 -2.656 RESID 151 (L): CA 56.065 56.065 57.757 -1.692 RESID 151 (L): CB 38.974 38.974 42.040 -3.066 RESID 151 (L): H 7.155 7.155 7.935 -0.780 RESID 152 (S): N 108.625 108.625 115.205 -6.580 RESID 152 (S): HA 4.075 4.075 4.364 -0.289 RESID 152 (S): C 177.938 177.938 177.004 0.934 RESID 152 (S): CA 59.097 59.097 61.295 -2.198 RESID 152 (S): CB 63.736 63.736 63.179 0.557 RESID 152 (S): H 7.483 7.483 7.879 -0.396 RESID 153 (L): N 119.508 119.508 122.645 -3.137 RESID 153 (L): HA 3.650 3.650 4.681 -1.031 RESID 153 (L): C 179.297 179.297 178.878 0.419 RESID 153 (L): CA 57.196 57.196 57.478 -0.282 RESID 153 (L): CB 42.440 42.440 41.906 0.534 RESID 153 (L): H 8.230 8.230 8.139 0.091 RESID 154 (A): N 120.719 120.719 121.878 -1.159 RESID 154 (A): HA 4.195 4.195 4.610 -0.415 RESID 154 (A): CA 57.740 57.740 57.239 0.501 RESID 154 (A): H 8.794 8.794 8.059 0.735 RESID 155 (P): HA 4.404 4.404 4.417 -0.013 RESID 155 (P): C 178.910 178.910 178.790 0.120 RESID 155 (P): CA 66.174 66.174 65.171 1.002 RESID 155 (P): CB 33.708 33.708 31.441 2.267 RESID 156 (K): N 113.941 113.941 118.969 -5.028 RESID 156 (K): HA 3.796 3.796 4.451 -0.655 RESID 156 (K): C 178.308 178.308 179.146 -0.838 RESID 156 (K): CA 60.006 60.006 59.695 0.311 RESID 156 (K): CB 33.227 33.227 32.374 0.853 RESID 156 (K): H 6.614 6.614 7.834 -1.220 RESID 157 (L): N 118.447 118.447 120.609 -2.162 RESID 157 (L): HA 4.158 4.158 3.885 0.273 RESID 157 (L): C 177.812 177.812 178.854 -1.042 RESID 157 (L): CA 57.313 57.313 57.840 -0.527 RESID 157 (L): CB 41.238 41.238 41.793 -0.555 RESID 157 (L): H 8.666 8.666 7.908 0.758 RESID 158 (Y): N 120.992 120.992 121.438 -0.446 RESID 158 (Y): HA 4.526 4.526 4.237 0.289 RESID 158 (Y): C 176.573 176.573 177.631 -1.058 RESID 158 (Y): CA 60.699 60.699 62.254 -1.555 RESID 158 (Y): CB 38.360 38.360 38.373 -0.013 RESID 158 (Y): H 8.222 8.222 8.498 -0.276 RESID 159 (H): N 117.511 117.511 117.283 0.228 RESID 159 (H): HA 4.961 4.961 4.187 0.774 RESID 159 (H): C 176.233 176.233 177.606 -1.373 RESID 159 (H): CA 62.362 62.362 60.300 2.062 RESID 159 (H): CB 33.064 33.064 29.582 3.482 RESID 159 (H): H 7.894 7.894 8.191 -0.297 RESID 160 (L): N 118.595 118.595 122.310 -3.715 RESID 160 (L): HA 3.924 3.924 4.188 -0.264 RESID 160 (L): C 181.631 181.631 177.974 3.657 RESID 160 (L): CA 58.364 58.364 58.777 -0.413 RESID 160 (L): CB 42.742 42.742 41.550 1.192 RESID 160 (L): H 7.473 7.473 8.284 -0.811 RESID 161 (E): N 118.293 118.293 118.967 -0.674 RESID 161 (E): HA 3.939 3.939 4.012 -0.073 RESID 161 (E): C 180.563 180.563 179.412 1.151 RESID 161 (E): CA 59.923 59.923 59.564 0.359 RESID 161 (E): CB 29.495 29.495 29.671 -0.176 RESID 161 (E): H 8.316 8.316 7.641 0.675 RESID 162 (V): N 119.129 119.129 120.040 -0.911 RESID 162 (V): HA 3.513 3.513 3.563 -0.050 RESID 162 (V): C 179.398 179.398 177.796 1.602 RESID 162 (V): CA 65.808 65.808 66.378 -0.570 RESID 162 (V): CB 32.958 32.958 31.523 1.435 RESID 162 (V): H 8.397 8.397 7.470 0.927 RESID 163 (A): N 120.742 120.742 121.812 -1.070 RESID 163 (A): HA 4.206 4.206 4.147 0.059 RESID 163 (A): C 180.515 180.515 179.462 1.053 RESID 163 (A): CA 55.827 55.827 55.074 0.753 RESID 163 (A): CB 17.682 17.682 19.158 -1.476 RESID 163 (A): H 9.277 9.277 7.924 1.353 RESID 164 (L): N 115.458 115.458 119.702 -4.244 RESID 164 (L): HA 4.109 4.109 4.312 -0.203 RESID 164 (L): C 181.204 181.204 178.954 2.250 RESID 164 (L): CA 58.640 58.640 57.588 1.052 RESID 164 (L): CB 39.383 39.383 41.887 -2.504 RESID 164 (L): H 8.525 8.525 8.312 0.213 RESID 165 (G): N 107.554 107.554 105.097 2.457 RESID 165 (G): C 174.685 174.685 175.343 -0.658 RESID 165 (G): CA 47.944 47.944 47.096 0.848 RESID 165 (G): H 7.708 7.708 8.085 -0.377 RESID 166 (H): N 117.417 117.417 118.484 -1.067 RESID 166 (H): C 176.322 176.322 176.257 0.065 RESID 166 (H): CA 59.279 59.279 58.598 0.681 RESID 166 (H): CB 30.116 30.116 29.774 0.342 RESID 166 (H): H 7.736 7.736 7.454 0.282 RESID 167 (F): N 112.250 112.250 116.981 -4.731 RESID 167 (F): HA 4.102 4.102 4.568 -0.466 RESID 167 (F): C 176.903 176.903 175.429 1.474 RESID 167 (F): CA 61.180 61.180 59.636 1.544 RESID 167 (F): CB 38.985 38.985 40.329 -1.344 RESID 167 (F): H 8.760 8.760 7.694 1.066 RESID 168 (K): N 113.086 113.086 119.174 -6.088 RESID 168 (K): HA 4.519 4.519 4.498 0.021 RESID 168 (K): C 174.898 174.898 174.777 0.121 RESID 168 (K): CA 54.591 54.591 55.697 -1.106 RESID 168 (K): CB 33.979 33.979 32.616 1.363 RESID 168 (K): H 7.000 7.000 7.997 -0.997 RESID 169 (N): N 117.959 117.959 119.425 -1.466 RESID 169 (N): HA 4.655 4.655 4.784 -0.129 RESID 169 (N): C 173.795 173.795 174.822 -1.027 RESID 169 (N): CA 54.057 54.057 54.673 -0.616 RESID 169 (N): CB 37.434 37.434 38.546 -1.112 RESID 169 (N): H 7.102 7.102 8.204 -1.102 RESID 170 (W): N 121.790 121.790 129.070 -7.280 RESID 170 (W): HA 5.407 5.407 4.989 0.418 RESID 170 (W): CA 56.113 56.113 54.400 1.714 RESID 170 (W): H 7.586 7.586 8.312 -0.726 RESID 171 (P): HA 4.836 4.836 4.351 0.485 RESID 172 (I): N 119.720 119.720 121.427 -1.707 RESID 172 (I): HA 4.198 4.198 3.329 0.869 RESID 172 (I): H 7.789 7.789 8.008 -0.219 RESID 173 (P): HA 4.047 4.047 4.362 -0.315 RESID 173 (P): C 176.498 176.498 176.938 -0.440 RESID 173 (P): CA 63.599 63.599 62.011 1.588 RESID 173 (P): CB 32.556 32.556 32.454 0.102 RESID 174 (D): N 119.281 119.281 119.132 0.149 RESID 174 (D): HA 3.941 3.941 4.373 -0.432 RESID 174 (D): C 175.920 175.920 176.913 -0.993 RESID 174 (D): CA 55.465 55.465 56.112 -0.647 RESID 174 (D): CB 40.391 40.391 40.018 0.373 RESID 174 (D): H 7.762 7.762 8.692 -0.930 RESID 175 (N): N 112.280 112.280 117.059 -4.779 RESID 175 (N): HA 4.434 4.434 4.666 -0.232 RESID 175 (N): C 176.651 176.651 174.472 2.179 RESID 175 (N): CA 53.285 53.285 53.894 -0.609 RESID 175 (N): CB 36.894 36.894 38.813 -1.919 RESID 175 (N): H 7.679 7.679 8.082 -0.403 RESID 176 (L): N 125.607 125.607 119.160 6.447 RESID 176 (L): HA 4.540 4.540 4.916 -0.376 RESID 176 (L): C 176.867 176.867 176.546 0.321 RESID 176 (L): CA 52.495 52.495 53.501 -1.006 RESID 176 (L): CB 38.112 38.112 40.952 -2.840 RESID 176 (L): H 7.607 7.607 7.659 -0.052 RESID 177 (T): N 110.739 110.739 119.227 -8.488 RESID 177 (T): HA 3.445 3.445 3.931 -0.486 RESID 177 (T): C 176.685 176.685 175.863 0.822 RESID 177 (T): CA 65.191 65.191 67.398 -2.207 RESID 177 (T): CB 68.505 68.505 68.762 -0.257 RESID 177 (T): H 7.488 7.488 8.558 -1.070 RESID 178 (H): N 122.244 122.244 121.503 0.741 RESID 178 (H): HA 4.171 4.171 4.175 -0.004 RESID 178 (H): C 178.859 178.859 177.126 1.733 RESID 178 (H): CA 59.568 59.568 59.641 -0.073 RESID 178 (H): CB 28.247 28.247 29.228 -0.981 RESID 178 (H): H 9.053 9.053 8.775 0.278 RESID 179 (V): N 123.441 123.441 118.631 4.810 RESID 179 (V): HA 3.423 3.423 3.260 0.163 RESID 179 (V): C 176.945 176.945 178.056 -1.111 RESID 179 (V): CA 66.972 66.972 65.559 1.413 RESID 179 (V): CB 31.530 31.530 31.438 0.092 RESID 179 (V): H 8.326 8.326 7.192 1.134 RESID 180 (L): N 118.738 118.738 121.292 -2.554 RESID 180 (L): HA 3.832 3.832 4.021 -0.189 RESID 180 (L): C 179.703 179.703 178.347 1.356 RESID 180 (L): CA 58.392 58.392 58.184 0.208 RESID 180 (L): CB 40.831 40.831 41.826 -0.995 RESID 180 (L): H 8.101 8.101 8.134 -0.033 RESID 181 (N): N 118.392 118.392 117.195 1.197 RESID 181 (N): HA 4.211 4.211 4.583 -0.372 RESID 181 (N): C 176.060 176.060 177.731 -1.671 RESID 181 (N): CA 56.132 56.132 55.163 0.969 RESID 181 (N): CB 38.629 38.629 38.347 0.282 RESID 181 (N): H 7.792 7.792 8.219 -0.427 RESID 182 (Y): N 123.053 123.053 123.502 -0.449 RESID 182 (Y): HA 4.108 4.108 4.318 -0.210 RESID 182 (Y): C 176.505 176.505 177.482 -0.977 RESID 182 (Y): CA 60.637 60.637 62.300 -1.663 RESID 182 (Y): CB 40.559 40.559 38.740 1.819 RESID 182 (Y): H 7.791 7.791 8.516 -0.725 RESID 183 (I): N 115.660 115.660 118.703 -3.043 RESID 183 (I): HA 4.360 4.360 3.615 0.745 RESID 183 (I): C 178.560 178.560 177.996 0.564 RESID 183 (I): CA 65.564 65.564 64.288 1.276 RESID 183 (I): CB 37.001 37.001 37.106 -0.105 RESID 183 (I): H 8.047 8.047 7.931 0.116 RESID 184 (K): N 118.817 118.817 120.184 -1.367 RESID 184 (K): HA 3.193 3.193 4.054 -0.861 RESID 184 (K): C 179.627 179.627 179.491 0.136 RESID 184 (K): CA 59.318 59.318 59.562 -0.244 RESID 184 (K): CB 31.946 31.946 32.309 -0.363 RESID 184 (K): H 7.138 7.138 7.478 -0.340 RESID 185 (L): N 119.945 119.945 119.086 0.859 RESID 185 (L): HA 4.546 4.546 4.081 0.465 RESID 185 (L): C 179.984 179.984 179.215 0.769 RESID 185 (L): CA 57.394 57.394 57.601 -0.207 RESID 185 (L): CB 42.484 42.484 42.294 0.190 RESID 185 (L): H 7.714 7.714 8.008 -0.294 RESID 186 (L): N 119.830 119.830 119.174 0.656 RESID 186 (L): HA 3.676 3.676 3.770 -0.094 RESID 186 (L): C 173.819 173.819 179.024 -5.205 RESID 186 (L): CA 57.337 57.337 56.556 0.781 RESID 186 (L): CB 42.114 42.114 40.838 1.276 RESID 186 (L): H 8.136 8.136 7.754 0.382 RESID 187 (F): N 114.822 114.822 120.300 -5.478 RESID 187 (F): HA 3.792 3.792 4.385 -0.593 RESID 187 (F): C 176.955 176.955 176.043 0.912 RESID 187 (F): CA 55.108 55.108 60.780 -5.672 RESID 187 (F): CB 35.306 35.306 39.669 -4.363 RESID 187 (F): H 8.383 8.383 8.372 0.011 RESID 188 (S): N 110.000 110.000 113.273 -3.273 RESID 188 (S): HA 4.315 4.315 4.501 -0.186 RESID 188 (S): C 174.521 174.521 173.303 1.218 RESID 188 (S): CA 58.577 58.577 57.417 1.160 RESID 188 (S): CB 64.097 64.097 63.044 1.053 RESID 188 (S): H 7.224 7.224 7.601 -0.377 RESID 189 (R): N 122.611 122.611 123.244 -0.633 RESID 189 (R): HA 4.161 4.161 4.616 -0.455 RESID 189 (R): C 174.047 174.047 176.829 -2.782 RESID 189 (R): CA 57.181 57.181 54.001 3.180 RESID 189 (R): CB 31.192 31.192 32.323 -1.131 RESID 189 (R): H 7.250 7.250 8.063 -0.813 RESID 190 (E): N 125.134 125.134 124.491 0.643 RESID 190 (E): HA 3.858 3.858 4.073 -0.215 RESID 190 (E): C 178.013 178.013 178.715 -0.702 RESID 190 (E): CA 59.803 59.803 59.880 -0.077 RESID 190 (E): CB 29.301 29.301 29.604 -0.303 RESID 190 (E): H 9.003 9.003 8.919 0.084 RESID 191 (S): N 112.425 112.425 114.737 -2.312 RESID 191 (S): HA 3.728 3.728 4.171 -0.443 RESID 191 (S): C 175.915 175.915 176.227 -0.312 RESID 191 (S): CA 60.694 60.694 61.669 -0.975 RESID 191 (S): H 8.447 8.447 8.670 -0.223 RESID 192 (F): N 126.030 126.030 122.250 3.780 RESID 192 (F): HA 3.455 3.455 4.105 -0.650 RESID 192 (F): C 176.537 176.537 177.081 -0.544 RESID 192 (F): CA 62.399 62.399 61.023 1.376 RESID 192 (F): CB 40.570 40.570 39.042 1.528 RESID 192 (F): H 6.843 6.843 7.559 -0.716 RESID 193 (K): N 118.657 118.657 117.563 1.094 RESID 193 (K): HA 3.584 3.584 3.898 -0.314 RESID 193 (K): C 179.194 179.194 179.373 -0.179 RESID 193 (K): CA 60.325 60.325 58.988 1.337 RESID 193 (K): CB 32.268 32.268 32.584 -0.315 RESID 193 (K): H 8.176 8.176 7.970 0.206 RESID 194 (K): N 113.957 113.957 118.731 -4.774 RESID 194 (K): HA 3.999 3.999 4.146 -0.147 RESID 194 (K): C 177.508 177.508 177.493 0.015 RESID 194 (K): CA 58.029 58.029 58.581 -0.552 RESID 194 (K): CB 33.705 33.705 32.832 0.873 RESID 194 (K): H 7.980 7.980 7.957 0.023 RESID 195 (T): N 105.020 105.020 109.419 -4.399 RESID 195 (T): HA 4.135 4.135 4.558 -0.423 RESID 195 (T): C 172.172 172.172 174.206 -2.034 RESID 195 (T): CA 60.781 60.781 60.503 0.278 RESID 195 (T): CB 70.416 70.416 69.603 0.812 RESID 195 (T): H 6.915 6.915 7.500 -0.585 RESID 196 (R): N 120.967 120.967 120.963 0.004 RESID 196 (R): HA 3.633 3.633 3.751 -0.118 RESID 196 (R): C 174.829 174.829 175.210 -0.381 RESID 196 (R): CA 54.929 54.929 56.474 -1.545 RESID 196 (R): CB 29.579 29.579 30.108 -0.529 RESID 196 (R): H 6.840 6.840 7.171 -0.331 RESID 197 (A): N 125.988 125.988 121.778 4.210 RESID 197 (A): HA 3.620 3.620 4.169 -0.549 RESID 197 (A): C 176.655 176.655 176.835 -0.180 RESID 197 (A): CA 49.903 49.903 51.646 -1.743 RESID 197 (A): CB 19.320 19.320 19.680 -0.360 RESID 197 (A): H 8.141 8.141 8.048 0.093 RESID 198 (A): N 125.248 125.248 122.977 2.271 RESID 198 (A): HA 4.036 4.036 4.249 -0.213 RESID 198 (A): C 178.829 178.829 177.861 0.968 RESID 198 (A): CA 52.408 52.408 51.925 0.483 RESID 198 (A): CB 18.181 18.181 18.930 -0.749 RESID 198 (A): H 9.117 9.117 8.094 1.023 RESID 199 (E): N 125.038 125.038 125.604 -0.566 RESID 199 (E): HA 4.177 4.177 3.744 0.433 RESID 199 (E): C 178.385 178.385 178.242 0.143 RESID 199 (E): CA 62.031 62.031 59.589 2.442 RESID 199 (E): CB 28.399 28.399 29.543 -1.144 RESID 199 (E): H 9.882 9.882 9.002 0.880 RESID 200 (E): N 114.747 114.747 118.523 -3.776 RESID 200 (E): HA 3.769 3.769 3.833 -0.064 RESID 200 (E): C 178.560 178.560 178.427 0.133 RESID 200 (E): CA 58.987 58.987 59.019 -0.032 RESID 200 (E): CB 28.130 28.130 29.125 -0.996 RESID 200 (E): H 9.287 9.287 8.828 0.459 RESID 201 (H): N 121.036 121.036 115.836 5.200 RESID 201 (H): HA 4.659 4.659 4.563 0.096 RESID 201 (H): C 178.727 178.727 176.915 1.812 RESID 201 (H): CA 57.886 57.886 57.916 -0.030 RESID 201 (H): CB 30.554 30.554 30.366 0.188 RESID 201 (H): H 7.402 7.402 7.728 -0.326 RESID 202 (V): N 124.600 124.600 119.709 4.891 RESID 202 (V): HA 3.822 3.822 3.292 0.530 RESID 202 (V): CA 66.065 66.065 66.085 -0.020 RESID 202 (V): CB 31.630 31.630 31.695 -0.065 RESID 202 (V): H 7.602 7.602 6.963 0.639 RESID 203 (I): N 118.818 118.818 117.135 1.683 RESID 203 (I): HA 4.718 4.718 3.961 0.757 RESID 203 (I): C 178.344 178.344 177.382 0.962 RESID 203 (I): CA 66.169 66.169 65.005 1.164 RESID 203 (I): CB 32.556 32.556 37.410 -4.854 RESID 203 (I): H 8.037 8.037 7.654 0.383 RESID 204 (A): N 119.499 119.499 122.211 -2.712 RESID 204 (A): HA 3.949 3.949 4.459 -0.510 RESID 204 (A): C 180.157 180.157 179.182 0.975 RESID 204 (A): CA 54.811 54.811 53.938 0.873 RESID 204 (A): CB 18.505 18.505 18.148 0.357 RESID 204 (A): H 7.783 7.783 8.277 -0.494 RESID 205 (G): N 103.052 103.052 106.866 -3.814 RESID 205 (G): C 176.036 176.036 175.442 0.594 RESID 205 (G): CA 46.224 46.224 45.483 0.741 RESID 205 (G): H 7.631 7.631 7.687 -0.056 RESID 206 (W): N 118.700 118.700 120.698 -1.998 RESID 206 (W): HA 4.512 4.512 4.807 -0.295 RESID 206 (W): CA 58.953 58.953 56.702 2.251 RESID 206 (W): H 7.606 7.606 7.673 -0.067 RESID 208 (P): C 175.934 175.934 178.464 -2.530 RESID 208 (P): CA 64.682 64.682 65.053 -0.371 RESID 208 (P): CB 32.811 32.811 31.290 1.521 RESID 209 (K): N 115.918 115.918 118.160 -2.242 RESID 209 (K): HA 4.519 4.519 4.199 0.320 RESID 209 (K): H 7.627 7.627 7.587 0.040 RESID 210 (V): HA 3.551 3.551 3.743 -0.192 RESID 210 (V): C 179.017 179.017 177.089 1.928 RESID 211 (N): N 115.675 115.675 116.019 -0.344 RESID 211 (N): C 174.428 174.428 174.856 -0.428 RESID 211 (N): CA 52.521 52.521 54.501 -1.980 RESID 211 (N): CB 38.698 38.698 39.195 -0.497 RESID 211 (N): H 8.301 8.301 7.992 0.309 N HA C CA CB H RESID 3 (L): 4.907 -0.707 0.786 1.831 -2.687 0.252 RESID 4 (E): 3.604 0.257 -0.863 -0.370 0.810 -0.571 RESID 5 (I): -5.216 0.886 -1.254 -0.142 4.376 -0.162 RESID 6 (C): -4.084 0.544 0.593 0.459 1.324 0.983 RESID 7 (V): -9.484 0.465 -1.225 -0.902 -0.523 -0.143 RESID 8 (K): 1.454 -0.036 -0.227 0.089 1.419 -0.808 RESID 9 (A): 4.090 -0.291 -1.368 -0.457 -0.101 0.516 RESID 10 (A): 1.458 -0.524 -2.232 1.196 -2.921 0.384 RESID 11 (V): 2.276 0.232 -0.408 0.714 -0.964 0.088 RESID 12 (G): 1.404 ----- 0.068 -0.392 ----- 0.109 RESID 13 (A): -0.011 -0.026 ----- 0.097 ----- 0.052 RESID 14 (P): ----- -0.258 -0.548 1.390 1.662 ----- RESID 15 (N): -4.767 -0.057 -0.844 -0.835 -2.685 -0.011 RESID 16 (I): 4.095 -0.153 -0.772 -0.646 -2.507 0.904 RESID 17 (L): 4.851 -0.637 -2.850 1.487 0.215 -0.453 RESID 18 (G): 1.331 ----- -1.725 1.160 ----- -0.507 RESID 19 (D): -8.035 -0.158 0.050 -0.544 5.008 -0.211 RESID 20 (C): 3.647 -0.380 ----- 1.883 ----- -0.139 RESID 21 (P): ----- -0.351 0.901 -0.640 0.044 ----- RESID 22 (F): 14.525 -0.311 1.201 1.547 0.117 0.953 RESID 23 (C): 7.348 1.376 0.505 1.748 3.009 2.424 RESID 24 (Q): 0.132 0.782 1.781 0.633 ----- 0.176 RESID 25 (R): -1.561 0.204 -2.344 ----- ----- -0.288 RESID 26 (V): 0.072 0.003 -1.560 ----- ----- -0.244 RESID 27 (L): 0.127 -0.039 -0.406 ----- ----- 0.346 RESID 28 (L): -1.880 -0.275 -0.822 ----- ----- 0.574 RESID 29 (S): -0.188 -0.458 -2.185 ----- ----- -0.368 RESID 30 (L): -2.751 -1.077 0.096 ----- ----- 0.181 RESID 31 (E): -2.178 0.760 2.092 -0.167 0.099 0.346 RESID 32 (E): -0.612 -0.187 -0.005 0.285 -1.020 0.587 RESID 33 (K): -1.780 -0.156 -1.497 -0.084 1.107 0.079 RESID 34 (K): 1.072 -0.246 -0.474 -0.213 -1.176 0.297 RESID 35 (I): 1.515 0.001 ----- -0.383 ----- 0.591 RESID 36 (P): ----- -0.988 0.648 0.041 0.018 ----- RESID 37 (Y): 0.156 -0.106 -0.374 -0.671 0.490 -0.044 RESID 38 (K): -0.099 -0.275 -0.850 -0.543 -0.414 0.068 RESID 39 (S): -0.793 0.305 -0.214 -1.493 ----- -0.163 RESID 40 (H): -3.122 0.019 4.334 -1.055 -1.649 0.307 RESID 41 (L): -0.766 -0.793 -0.366 0.801 -2.845 0.593 RESID 42 (I): 1.611 -0.364 -1.000 -3.850 0.485 0.382 RESID 43 (N): -0.110 -0.016 0.816 -0.988 -0.270 -0.166 RESID 44 (L): 6.900 -0.231 1.078 0.870 0.239 0.003 RESID 45 (G): 2.281 ----- -0.393 0.428 ----- -0.305 RESID 46 (D): -0.436 -0.042 -1.228 -1.645 -1.096 -0.459 RESID 47 (K): -1.962 -0.622 ----- 1.866 ----- 0.341 RESID 48 (P): ----- 0.057 0.320 -0.809 -0.206 ----- RESID 49 (Q): 4.333 -0.362 0.341 -0.316 -0.784 0.140 RESID 50 (W): -3.562 -0.160 ----- -1.594 -2.398 -0.432 RESID 51 (F): 5.593 -0.706 -2.436 -0.003 0.713 -1.870 RESID 52 (L): 2.194 -0.751 0.336 -0.788 -0.905 -0.247 RESID 53 (E): -2.278 -0.277 -0.734 -0.372 -0.095 -0.669 RESID 54 (I): -0.142 0.345 -0.092 -6.449 3.028 -0.202 RESID 55 (S): -2.759 -0.260 ----- -2.324 ----- -0.546 RESID 56 (P): ----- -0.220 1.354 0.361 0.021 ----- RESID 57 (E): -0.814 -0.415 0.535 0.374 -0.630 0.766 RESID 58 (G): 1.431 ----- -1.344 0.392 ----- 0.709 RESID 59 (K): -2.447 -0.266 2.009 0.430 1.478 -0.979 RESID 60 (V): -5.357 -0.383 ----- 0.304 ----- 0.667 RESID 61 (P): ----- 0.362 -0.196 -1.155 ----- ----- RESID 62 (V): -0.452 -0.912 0.610 1.352 -0.618 -0.694 RESID 63 (V): 3.003 0.759 -1.586 -1.644 2.062 0.447 RESID 64 (K): 1.132 -0.961 -1.119 -0.201 -2.083 -0.496 RESID 65 (I): 0.874 -0.095 -0.619 -1.889 -1.261 0.340 RESID 66 (D): -1.560 ----- -0.948 0.752 -1.052 -0.031 RESID 67 (D): -1.017 -0.506 -0.795 -0.471 -0.290 -0.300 RESID 68 (K): 2.728 0.256 -0.581 -0.321 0.434 -0.144 RESID 69 (W): 5.502 -0.869 1.984 1.245 -2.962 0.984 RESID 70 (V): 10.551 -0.675 -0.274 3.014 -1.198 1.116 RESID 71 (A): 3.982 0.050 -0.796 -0.944 1.930 -0.208 RESID 72 (D): -6.014 -0.470 -0.594 2.388 -0.123 -0.179 RESID 73 (S): 8.436 0.757 -1.135 2.327 -32.272 1.056 RESID 74 (D): -0.766 -0.249 1.480 1.601 0.151 0.050 RESID 75 (V): 3.537 -0.346 2.083 0.519 -3.265 -0.088 RESID 76 (I): -2.756 -0.647 0.572 1.145 0.974 0.719 RESID 77 (V): -4.275 -0.083 2.434 2.958 -1.093 0.473 RESID 78 (G): 1.713 ----- 0.868 1.018 ----- 0.040 RESID 79 (I): 1.429 -0.027 1.228 -0.123 ----- -0.355 RESID 80 (L): -3.555 -0.244 0.630 -0.223 0.103 0.801 RESID 81 (E): 1.114 -0.362 -2.362 -0.523 0.419 -0.215 RESID 82 (E): -2.836 -0.222 1.074 -0.006 0.224 -0.521 RESID 83 (K): -1.275 -0.344 0.350 1.943 1.099 0.437 RESID 84 (N): -4.903 0.310 ----- -1.395 ----- 0.074 RESID 85 (P): ----- -0.058 ----- ----- ----- ----- RESID 88 (P): ----- -0.082 1.444 0.298 -0.648 ----- RESID 89 (L): 1.068 -0.045 -0.358 -0.704 1.760 1.579 RESID 90 (A): -0.802 -0.433 0.622 1.834 0.882 -0.999 RESID 91 (T): 7.421 -0.311 ----- 3.043 ----- 1.002 RESID 92 (P): ----- 0.279 ----- ----- ----- ----- RESID 93 (P): ----- -0.394 0.383 2.991 -0.445 ----- RESID 94 (E): -1.102 0.040 -1.572 -0.726 -1.001 1.188 RESID 95 (F): 0.619 0.576 -2.505 -5.484 1.989 0.263 RESID 96 (A): -2.150 -0.328 -0.536 0.584 0.223 -0.734 RESID 97 (S): -4.986 0.197 -1.845 -3.065 0.291 0.775 RESID 98 (V): 3.234 -0.416 -1.656 -1.111 -1.670 -0.725 RESID 99 (G): 4.927 ----- 1.386 -2.317 ----- 0.335 RESID 100 (S): -0.079 -0.447 0.336 1.383 0.846 -0.178 RESID 101 (K): -1.157 0.208 0.522 -2.526 -0.996 1.425 RESID 102 (I): 3.713 0.202 -0.900 2.579 ----- 0.365 RESID 103 (F): -1.016 ----- ----- 0.114 ----- 1.354 RESID 104 (P): ----- -0.339 1.385 0.899 -0.858 ----- RESID 105 (S): -3.434 0.163 0.945 1.287 ----- -0.245 RESID 106 (F): 9.234 -0.183 -2.501 -0.362 -1.126 1.067 RESID 107 (V): 1.177 -1.484 -0.529 0.207 0.144 0.794 RESID 108 (K): -4.539 -0.188 0.930 0.546 0.510 -0.314 RESID 109 (F): 3.538 0.298 -0.940 -1.115 0.589 -0.225 RESID 110 (L): 2.772 -1.484 -1.356 0.082 -1.677 0.564 RESID 111 (K): -9.114 -0.607 0.663 1.009 2.077 -0.631 RESID 112 (S): 1.692 -0.534 3.943 0.865 -1.915 -0.740 RESID 113 (K): 4.564 -0.071 -0.595 -0.861 0.004 0.383 RESID 114 (D): -1.393 0.324 ----- -2.807 ----- 0.327 RESID 115 (P): ----- 0.124 1.139 1.003 2.403 ----- RESID 116 (N): -3.745 0.559 0.740 -1.327 0.524 0.378 RESID 117 (D): -6.362 -0.451 ----- -1.136 ----- -0.405 RESID 118 (G): -0.061 ----- 1.141 -1.791 ----- -0.261 RESID 119 (T): 3.856 0.094 3.532 0.547 0.652 1.101 RESID 120 (E): 6.201 -1.560 -1.141 0.701 ----- 0.483 RESID 121 (Q): -1.094 0.017 -0.196 1.773 -1.802 0.214 RESID 122 (A): -2.731 -0.059 1.033 -0.008 -0.288 -0.235 RESID 123 (L): -1.798 -0.111 0.309 -0.201 -1.519 -0.640 RESID 124 (L): 0.461 -0.044 0.582 0.531 0.072 0.947 RESID 125 (E): -0.052 -0.108 -3.170 0.203 3.940 0.408 RESID 126 (E): -1.308 0.495 1.326 0.045 0.053 -0.382 RESID 127 (L): 1.750 -0.079 -0.182 0.109 0.214 0.177 RESID 128 (K): 1.408 -0.169 0.811 0.100 -0.176 0.854 RESID 129 (A): 0.570 0.228 2.070 -0.248 -0.509 0.253 RESID 130 (L): 1.684 0.020 -1.075 0.541 -1.000 -0.065 RESID 131 (D): 0.921 -0.293 -0.815 1.015 3.152 0.099 RESID 132 (G): -4.138 ----- -0.076 -0.210 ----- 0.101 RESID 133 (H): 1.034 -0.330 0.339 3.276 0.904 0.324 RESID 134 (L): -1.939 0.051 0.502 -1.965 1.114 -0.400 RESID 135 (K): 2.940 -1.323 -1.915 0.273 -0.108 -0.157 RESID 136 (V): -6.272 0.024 -1.314 -2.175 1.628 -1.350 RESID 137 (H): 0.789 0.032 -3.355 -2.686 -1.166 0.397 RESID 138 (G): -3.568 ----- ----- 0.090 ----- -1.288 RESID 139 (P): ----- 0.320 -0.957 1.839 2.360 ----- RESID 140 (F): 1.503 0.634 -1.847 -1.776 -0.584 0.317 RESID 141 (I): -2.336 2.048 -0.406 1.847 -2.262 0.599 RESID 142 (A): -1.141 0.266 -0.996 -3.296 0.331 1.285 RESID 143 (G): 6.283 ----- -0.545 -0.246 ----- -0.390 RESID 144 (E): 3.345 -0.436 0.570 1.576 -1.950 0.146 RESID 145 (K): 0.572 -0.121 -0.070 -0.769 -0.223 -0.011 RESID 146 (I): 2.658 -0.769 -2.269 -1.533 1.061 -0.921 RESID 147 (T): -3.888 -0.225 -0.576 0.669 ----- 1.372 RESID 148 (A): 1.228 1.124 -1.495 0.250 0.259 1.173 RESID 149 (V): 1.398 0.866 -0.991 -0.515 -0.323 0.796 RESID 150 (D): -0.550 0.001 -1.461 0.093 ----- -0.346 RESID 151 (L): -4.638 -0.098 -2.656 -1.692 -3.066 -0.780 RESID 152 (S): -6.580 -0.289 0.934 -2.198 0.557 -0.396 RESID 153 (L): -3.137 -1.031 0.419 -0.282 0.534 0.091 RESID 154 (A): -1.159 -0.415 ----- 0.501 ----- 0.735 RESID 155 (P): ----- -0.013 0.120 1.002 2.267 ----- RESID 156 (K): -5.028 -0.655 -0.838 0.311 0.853 -1.220 RESID 157 (L): -2.162 0.273 -1.042 -0.527 -0.555 0.758 RESID 158 (Y): -0.446 0.289 -1.058 -1.555 -0.013 -0.276 RESID 159 (H): 0.228 0.774 -1.373 2.062 3.482 -0.297 RESID 160 (L): -3.715 -0.264 3.657 -0.413 1.192 -0.811 RESID 161 (E): -0.674 -0.073 1.151 0.359 -0.176 0.675 RESID 162 (V): -0.911 -0.050 1.602 -0.570 1.435 0.927 RESID 163 (A): -1.070 0.059 1.053 0.753 -1.476 1.353 RESID 164 (L): -4.244 -0.203 2.250 1.052 -2.504 0.213 RESID 165 (G): 2.457 ----- -0.658 0.848 ----- -0.377 RESID 166 (H): -1.067 ----- 0.065 0.681 0.342 0.282 RESID 167 (F): -4.731 -0.466 1.474 1.544 -1.344 1.066 RESID 168 (K): -6.088 0.021 0.121 -1.106 1.363 -0.997 RESID 169 (N): -1.466 -0.129 -1.027 -0.616 -1.112 -1.102 RESID 170 (W): -7.280 0.418 ----- 1.714 ----- -0.726 RESID 171 (P): ----- 0.485 ----- ----- ----- ----- RESID 172 (I): -1.707 0.869 ----- ----- ----- -0.219 RESID 173 (P): ----- -0.315 -0.440 1.588 0.102 ----- RESID 174 (D): 0.149 -0.432 -0.993 -0.647 0.373 -0.930 RESID 175 (N): -4.779 -0.232 2.179 -0.609 -1.919 -0.403 RESID 176 (L): 6.447 -0.376 0.321 -1.006 -2.840 -0.052 RESID 177 (T): -8.488 -0.486 0.822 -2.207 -0.257 -1.070 RESID 178 (H): 0.741 -0.004 1.733 -0.073 -0.981 0.278 RESID 179 (V): 4.810 0.163 -1.111 1.413 0.092 1.134 RESID 180 (L): -2.554 -0.189 1.356 0.208 -0.995 -0.033 RESID 181 (N): 1.197 -0.372 -1.671 0.969 0.282 -0.427 RESID 182 (Y): -0.449 -0.210 -0.977 -1.663 1.819 -0.725 RESID 183 (I): -3.043 0.745 0.564 1.276 -0.105 0.116 RESID 184 (K): -1.367 -0.861 0.136 -0.244 -0.363 -0.340 RESID 185 (L): 0.859 0.465 0.769 -0.207 0.190 -0.294 RESID 186 (L): 0.656 -0.094 -5.205 0.781 1.276 0.382 RESID 187 (F): -5.478 -0.593 0.912 -5.672 -4.363 0.011 RESID 188 (S): -3.273 -0.186 1.218 1.160 1.053 -0.377 RESID 189 (R): -0.633 -0.455 -2.782 3.180 -1.131 -0.813 RESID 190 (E): 0.643 -0.215 -0.702 -0.077 -0.303 0.084 RESID 191 (S): -2.312 -0.443 -0.312 -0.975 ----- -0.223 RESID 192 (F): 3.780 -0.650 -0.544 1.376 1.528 -0.716 RESID 193 (K): 1.094 -0.314 -0.179 1.337 -0.315 0.206 RESID 194 (K): -4.774 -0.147 0.015 -0.552 0.873 0.023 RESID 195 (T): -4.399 -0.423 -2.034 0.278 0.812 -0.585 RESID 196 (R): 0.004 -0.118 -0.381 -1.545 -0.529 -0.331 RESID 197 (A): 4.210 -0.549 -0.180 -1.743 -0.360 0.093 RESID 198 (A): 2.271 -0.213 0.968 0.483 -0.749 1.023 RESID 199 (E): -0.566 0.433 0.143 2.442 -1.144 0.880 RESID 200 (E): -3.776 -0.064 0.133 -0.032 -0.996 0.459 RESID 201 (H): 5.200 0.096 1.812 -0.030 0.188 -0.326 RESID 202 (V): 4.891 0.530 ----- -0.020 -0.065 0.639 RESID 203 (I): 1.683 0.757 0.962 1.164 -4.854 0.383 RESID 204 (A): -2.712 -0.510 0.975 0.873 0.357 -0.494 RESID 205 (G): -3.814 ----- 0.594 0.741 ----- -0.056 RESID 206 (W): -1.998 -0.295 ----- 2.251 ----- -0.067 RESID 208 (P): ----- ----- -2.530 -0.371 1.521 ----- RESID 209 (K): -2.242 0.320 ----- ----- ----- 0.040 RESID 210 (V): ----- -0.192 1.928 ----- ----- ----- RESID 211 (N): -0.344 ----- -0.428 -1.980 -0.497 0.309 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 188 Average Difference: 0.161 +/- 3.695 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 212 Average Difference: 0.090 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.425 ppm Count: 185 Average Difference: 0.142 +/- 1.421 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 195 Average Difference: 0.001 +/- 1.502 ppm DATA CS_STAT_INFO CB RMS: 2.991 ppm Count: 159 Average Difference: 0.291 +/- 2.986 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 188 Average Difference: -0.080 +/- 0.644 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.653 -0.805 RESID 2 (A): C 173.222 173.222 175.143 -1.921 RESID 2 (A): CA 51.367 51.367 51.576 -0.209 RESID 2 (A): CB 17.444 17.444 21.878 -4.434 RESID 3 (L): N 122.319 122.319 115.991 6.328 RESID 3 (L): HA 4.444 4.444 4.913 -0.469 RESID 3 (L): C 175.857 175.857 174.657 1.200 RESID 3 (L): CA 55.803 55.803 55.092 0.711 RESID 3 (L): CB 42.463 42.463 45.289 -2.826 RESID 3 (L): H 8.213 8.213 8.485 -0.272 RESID 4 (E): N 122.191 122.191 117.429 4.762 RESID 4 (E): HA 5.388 5.388 5.018 0.370 RESID 4 (E): C 174.434 174.434 174.915 -0.481 RESID 4 (E): CA 54.926 54.926 55.499 -0.573 RESID 4 (E): CB 33.875 33.875 34.726 -0.851 RESID 4 (E): H 7.559 7.559 7.970 -0.411 RESID 5 (I): N 118.743 118.743 120.015 -1.272 RESID 5 (I): HA 5.698 5.698 4.584 1.114 RESID 5 (I): C 173.632 173.632 175.308 -1.676 RESID 5 (I): CA 57.956 57.956 60.056 -2.100 RESID 5 (I): CB 42.474 42.474 39.110 3.364 RESID 5 (I): H 8.926 8.926 8.577 0.349 RESID 6 (C): N 124.294 124.294 128.170 -3.876 RESID 6 (C): HA 5.635 5.635 4.980 0.655 RESID 6 (C): C 174.149 174.149 175.774 -1.625 RESID 6 (C): CA 57.738 57.738 58.263 -0.525 RESID 6 (C): CB 29.415 29.415 25.899 3.516 RESID 6 (C): H 9.212 9.212 9.290 -0.078 RESID 7 (V): N 112.896 112.896 118.541 -5.645 RESID 7 (V): HA 5.021 5.021 4.064 0.957 RESID 7 (V): C 172.892 172.892 174.394 -1.502 RESID 7 (V): CA 58.150 58.150 61.425 -3.275 RESID 7 (V): CB 35.177 35.177 32.764 2.413 RESID 7 (V): H 8.603 8.603 7.468 1.135 RESID 8 (K): N 122.147 122.147 124.076 -1.929 RESID 8 (K): HA 4.180 4.180 4.398 -0.218 RESID 8 (K): C 176.317 176.317 176.550 -0.233 RESID 8 (K): CA 57.123 57.123 56.138 0.985 RESID 8 (K): CB 33.884 33.884 33.514 0.370 RESID 8 (K): H 7.056 7.056 8.467 -1.411 RESID 9 (A): N 131.173 131.173 128.272 2.901 RESID 9 (A): HA 4.375 4.375 4.370 0.005 RESID 9 (A): C 176.185 176.185 177.181 -0.996 RESID 9 (A): CA 50.563 50.563 51.478 -0.915 RESID 9 (A): CB 19.909 19.909 19.509 0.400 RESID 9 (A): H 8.522 8.522 8.254 0.268 RESID 10 (A): N 123.972 123.972 121.809 2.163 RESID 10 (A): HA 3.816 3.816 4.179 -0.363 RESID 10 (A): C 175.228 175.228 177.104 -1.876 RESID 10 (A): CA 52.434 52.434 51.725 0.709 RESID 10 (A): CB 16.315 16.315 19.067 -2.752 RESID 10 (A): H 8.300 8.300 8.076 0.224 RESID 11 (V): N 126.998 126.998 125.250 1.748 RESID 11 (V): HA 4.015 4.015 3.628 0.387 RESID 11 (V): C 176.595 176.595 176.679 -0.084 RESID 11 (V): CA 65.137 65.137 64.197 0.940 RESID 11 (V): CB 30.902 30.902 31.302 -0.400 RESID 11 (V): H 8.891 8.891 8.689 0.202 RESID 12 (G): N 115.319 115.319 113.754 1.565 RESID 12 (G): C 173.856 173.856 173.509 0.347 RESID 12 (G): CA 44.932 44.932 44.863 0.069 RESID 12 (G): H 8.724 8.724 8.412 0.312 RESID 13 (A): N 122.777 122.777 122.971 -0.194 RESID 13 (A): HA 4.606 4.606 4.552 0.054 RESID 13 (A): CA 50.275 50.275 49.888 0.387 RESID 13 (A): H 7.484 7.484 7.436 0.048 RESID 14 (P): HA 4.210 4.210 4.471 -0.261 RESID 14 (P): C 175.142 175.142 175.437 -0.295 RESID 14 (P): CA 64.241 64.241 62.938 1.303 RESID 14 (P): CB 32.002 32.002 30.292 1.710 RESID 15 (N): N 113.015 113.015 120.437 -7.422 RESID 15 (N): HA 4.669 4.669 4.756 -0.087 RESID 15 (N): C 173.734 173.734 174.102 -0.368 RESID 15 (N): CA 52.463 52.463 53.718 -1.254 RESID 15 (N): CB 38.029 38.029 41.180 -3.151 RESID 15 (N): H 8.118 8.118 8.449 -0.331 RESID 16 (I): N 123.096 123.096 119.157 3.939 RESID 16 (I): HA 4.120 4.120 4.380 -0.260 RESID 16 (I): C 173.791 173.791 173.651 0.140 RESID 16 (I): CA 59.097 59.097 60.547 -1.450 RESID 16 (I): CB 39.026 39.026 40.863 -1.837 RESID 16 (I): H 8.103 8.103 7.340 0.763 RESID 17 (L): N 127.361 127.361 121.158 6.203 RESID 17 (L): HA 3.671 3.671 4.704 -1.033 RESID 17 (L): C 174.960 174.960 175.718 -0.758 RESID 17 (L): CA 57.165 57.165 55.022 2.143 RESID 17 (L): CB 42.017 42.017 42.548 -0.531 RESID 17 (L): H 8.164 8.164 8.344 -0.180 RESID 18 (G): N 111.499 111.499 106.263 5.236 RESID 18 (G): C 171.844 171.844 172.856 -1.012 RESID 18 (G): CA 44.740 44.740 43.399 1.341 RESID 18 (G): H 7.777 7.777 8.142 -0.365 RESID 19 (D): N 111.392 111.392 120.169 -8.777 RESID 19 (D): HA 4.434 4.434 4.654 -0.220 RESID 19 (D): C 175.221 175.221 175.362 -0.141 RESID 19 (D): CA 53.177 53.177 54.387 -1.210 RESID 19 (D): CB 43.313 43.313 39.917 3.396 RESID 19 (D): H 8.337 8.337 8.478 -0.141 RESID 20 (C): N 125.162 125.162 124.171 0.991 RESID 20 (C): HA 4.515 4.515 4.953 -0.438 RESID 20 (C): CA 58.197 58.197 55.849 2.348 RESID 20 (C): H 7.851 7.851 7.899 -0.048 RESID 21 (P): HA 4.025 4.025 4.300 -0.275 RESID 21 (P): C 178.610 178.610 177.771 0.839 RESID 21 (P): CA 64.429 64.429 65.290 -0.861 RESID 21 (P): CB 31.806 31.806 31.581 0.225 RESID 22 (F): N 130.369 130.369 112.140 18.229 RESID 22 (F): HA 4.170 4.170 4.467 -0.297 RESID 22 (F): C 178.858 178.858 177.539 1.319 RESID 22 (F): CA 61.118 61.118 58.992 2.127 RESID 22 (F): CB 37.816 37.816 36.893 0.923 RESID 22 (F): H 9.171 9.171 7.105 2.066 RESID 23 (C): N 126.329 126.329 119.998 6.331 RESID 23 (C): HA 5.487 5.487 4.333 1.154 RESID 23 (C): C 177.495 177.495 176.568 0.927 RESID 23 (C): CA 64.160 64.160 61.950 2.210 RESID 23 (C): CB 29.302 29.302 27.141 2.161 RESID 23 (C): H 10.200 10.200 7.731 2.469 RESID 24 (Q): N 119.585 119.585 118.728 0.857 RESID 24 (Q): HA 4.694 4.694 4.046 0.648 RESID 24 (Q): C 180.149 180.149 178.930 1.219 RESID 24 (Q): CA 59.793 59.793 57.932 1.861 RESID 24 (Q): H 8.490 8.490 7.919 0.571 RESID 25 (R): N 118.568 118.568 119.119 -0.551 RESID 25 (R): HA 4.289 4.289 4.014 0.275 RESID 25 (R): C 176.331 176.331 178.796 -2.465 RESID 25 (R): H 7.476 7.476 7.903 -0.427 RESID 26 (V): N 118.806 118.806 115.356 3.450 RESID 26 (V): HA 3.658 3.658 4.025 -0.367 RESID 26 (V): C 176.818 176.818 177.452 -0.634 RESID 26 (V): H 7.165 7.165 7.336 -0.171 RESID 27 (L): N 119.846 119.846 121.395 -1.549 RESID 27 (L): HA 3.688 3.688 3.751 -0.063 RESID 27 (L): C 178.651 178.651 179.041 -0.390 RESID 27 (L): H 8.147 8.147 7.205 0.942 RESID 28 (L): N 117.145 117.145 117.517 -0.372 RESID 28 (L): HA 3.681 3.681 3.799 -0.118 RESID 28 (L): C 178.526 178.526 179.501 -0.975 RESID 28 (L): H 9.178 9.178 8.004 1.174 RESID 29 (S): N 114.735 114.735 115.449 -0.714 RESID 29 (S): HA 3.757 3.757 4.223 -0.466 RESID 29 (S): C 174.586 174.586 176.438 -1.852 RESID 29 (S): H 7.258 7.258 7.463 -0.205 RESID 30 (L): N 120.722 120.722 123.075 -2.353 RESID 30 (L): HA 3.102 3.102 4.204 -1.102 RESID 30 (L): C 179.040 179.040 178.965 0.075 RESID 30 (L): H 7.821 7.821 7.913 -0.092 RESID 31 (E): N 115.934 115.934 118.345 -2.411 RESID 31 (E): HA 4.937 4.937 4.219 0.718 RESID 31 (E): C 181.549 181.549 178.027 3.522 RESID 31 (E): CA 58.679 58.679 58.528 0.151 RESID 31 (E): CB 29.437 29.437 29.535 -0.098 RESID 31 (E): H 8.321 8.321 7.765 0.556 RESID 32 (E): N 118.896 118.896 119.093 -0.197 RESID 32 (E): HA 3.933 3.933 4.122 -0.189 RESID 32 (E): C 178.135 178.135 178.564 -0.429 RESID 32 (E): CA 58.963 58.963 59.060 -0.097 RESID 32 (E): CB 28.669 28.669 29.875 -1.206 RESID 32 (E): H 8.709 8.709 7.671 1.038 RESID 33 (K): N 114.721 114.721 117.150 -2.429 RESID 33 (K): HA 4.072 4.072 4.228 -0.156 RESID 33 (K): C 174.459 174.459 176.426 -1.967 RESID 33 (K): CA 56.231 56.231 56.867 -0.636 RESID 33 (K): CB 33.877 33.877 32.824 1.053 RESID 33 (K): H 7.491 7.491 7.596 -0.105 RESID 34 (K): N 116.758 116.758 116.409 0.349 RESID 34 (K): HA 3.776 3.776 4.012 -0.236 RESID 34 (K): C 175.711 175.711 176.421 -0.710 RESID 34 (K): CA 56.894 56.894 57.056 -0.162 RESID 34 (K): CB 28.836 28.836 29.820 -0.984 RESID 34 (K): H 7.663 7.663 7.722 -0.059 RESID 35 (I): N 122.098 122.098 114.487 7.611 RESID 35 (I): HA 4.304 4.304 4.625 -0.321 RESID 35 (I): CA 58.622 58.622 57.915 0.707 RESID 35 (I): H 8.080 8.080 7.642 0.438 RESID 36 (P): HA 3.630 3.630 4.520 -0.890 RESID 36 (P): C 176.140 176.140 175.318 0.822 RESID 36 (P): CA 62.719 62.719 63.035 -0.316 RESID 36 (P): CB 32.369 32.369 31.196 1.173 RESID 37 (Y): N 116.131 116.131 119.922 -3.791 RESID 37 (Y): HA 5.330 5.330 5.280 0.050 RESID 37 (Y): C 173.387 173.387 174.349 -0.962 RESID 37 (Y): CA 55.470 55.470 55.369 0.101 RESID 37 (Y): CB 41.591 41.591 40.720 0.871 RESID 37 (Y): H 7.800 7.800 7.739 0.061 RESID 38 (K): N 121.946 121.946 120.833 1.113 RESID 38 (K): HA 4.431 4.431 4.607 -0.176 RESID 38 (K): C 174.738 174.738 174.887 -0.149 RESID 38 (K): CA 54.361 54.361 54.429 -0.068 RESID 38 (K): CB 34.923 34.923 35.191 -0.268 RESID 38 (K): H 8.503 8.503 9.063 -0.560 RESID 39 (S): N 120.077 120.077 115.568 4.509 RESID 39 (S): HA 5.385 5.385 5.121 0.264 RESID 39 (S): C 173.918 173.918 173.888 0.030 RESID 39 (S): CA 56.397 56.397 56.906 -0.509 RESID 39 (S): H 8.582 8.582 8.460 0.122 RESID 40 (H): N 122.433 122.433 126.108 -3.675 RESID 40 (H): HA 4.869 4.869 4.855 0.014 RESID 40 (H): C 177.411 177.411 174.162 3.249 RESID 40 (H): CA 54.135 54.135 54.672 -0.537 RESID 40 (H): CB 31.834 31.834 30.697 1.137 RESID 40 (H): H 9.181 9.181 8.628 0.553 RESID 41 (L): N 124.941 124.941 125.929 -0.988 RESID 41 (L): HA 4.212 4.212 4.562 -0.350 RESID 41 (L): C 176.019 176.019 177.007 -0.988 RESID 41 (L): CA 54.091 54.091 55.101 -1.010 RESID 41 (L): CB 41.484 41.484 42.416 -0.932 RESID 41 (L): H 8.962 8.962 8.696 0.266 RESID 42 (I): N 125.196 125.196 124.718 0.478 RESID 42 (I): HA 3.872 3.872 4.029 -0.157 RESID 42 (I): C 174.635 174.635 174.946 -0.311 RESID 42 (I): CA 57.216 57.216 60.298 -3.082 RESID 42 (I): CB 39.117 39.117 38.226 0.891 RESID 42 (I): H 9.004 9.004 8.626 0.378 RESID 43 (N): N 127.683 127.683 127.218 0.465 RESID 43 (N): HA 4.656 4.656 4.565 0.091 RESID 43 (N): C 176.253 176.253 175.033 1.220 RESID 43 (N): CA 50.962 50.962 52.280 -1.318 RESID 43 (N): CB 36.858 36.858 36.929 -0.071 RESID 43 (N): H 8.886 8.886 8.704 0.182 RESID 44 (L): N 125.852 125.852 118.032 7.820 RESID 44 (L): HA 3.699 3.699 3.970 -0.271 RESID 44 (L): C 177.784 177.784 176.047 1.737 RESID 44 (L): CA 56.673 56.673 55.200 1.473 RESID 44 (L): CB 40.064 40.064 39.527 0.537 RESID 44 (L): H 8.334 8.334 7.944 0.390 RESID 45 (G): N 105.251 105.251 104.470 0.781 RESID 45 (G): C 173.363 173.363 173.108 0.255 RESID 45 (G): CA 45.032 45.032 44.611 0.421 RESID 45 (G): H 8.057 8.057 7.869 0.188 RESID 46 (D): N 122.673 122.673 121.802 0.871 RESID 46 (D): HA 4.514 4.514 4.534 -0.020 RESID 46 (D): C 173.785 173.785 176.158 -2.373 RESID 46 (D): CA 52.786 52.786 54.109 -1.323 RESID 46 (D): CB 39.985 39.985 42.190 -2.205 RESID 46 (D): H 7.352 7.352 8.264 -0.912 RESID 47 (K): N 123.186 123.186 121.467 1.719 RESID 47 (K): HA 3.955 3.955 4.559 -0.604 RESID 47 (K): CA 55.241 55.241 54.702 0.539 RESID 47 (K): H 8.417 8.417 8.267 0.150 RESID 48 (P): HA 4.450 4.450 4.441 0.010 RESID 48 (P): C 177.591 177.591 177.803 -0.212 RESID 48 (P): CA 61.590 61.590 62.833 -1.243 RESID 48 (P): CB 32.544 32.544 32.487 0.057 RESID 49 (Q): N 123.601 123.601 117.358 6.243 RESID 49 (Q): HA 3.692 3.692 4.127 -0.435 RESID 49 (Q): C 178.311 178.311 178.679 -0.368 RESID 49 (Q): CA 59.294 59.294 58.869 0.425 RESID 49 (Q): CB 27.497 27.497 28.021 -0.524 RESID 49 (Q): H 8.874 8.874 8.742 0.132 RESID 50 (W): N 114.994 114.994 122.004 -7.010 RESID 50 (W): HA 4.132 4.132 4.153 -0.021 RESID 50 (W): CA 58.508 58.508 60.700 -2.192 RESID 50 (W): CB 26.997 26.997 28.896 -1.899 RESID 50 (W): H 7.970 7.970 8.259 -0.289 RESID 51 (F): N 122.480 122.480 115.267 7.213 RESID 51 (F): HA 3.400 3.400 4.304 -0.904 RESID 51 (F): C 175.345 175.345 177.392 -2.047 RESID 51 (F): CA 59.355 59.355 61.794 -2.439 RESID 51 (F): CB 38.476 38.476 39.484 -1.008 RESID 51 (F): H 5.898 5.898 8.038 -2.140 RESID 52 (L): N 120.486 120.486 118.501 1.985 RESID 52 (L): HA 3.506 3.506 4.048 -0.542 RESID 52 (L): C 178.694 178.694 178.116 0.578 RESID 52 (L): CA 55.953 55.953 57.043 -1.090 RESID 52 (L): CB 40.775 40.775 41.633 -0.858 RESID 52 (L): H 7.023 7.023 7.636 -0.613 RESID 53 (E): N 115.068 115.068 118.227 -3.159 RESID 53 (E): HA 3.744 3.744 4.036 -0.292 RESID 53 (E): C 177.190 177.190 177.717 -0.527 RESID 53 (E): CA 58.228 58.228 58.457 -0.229 RESID 53 (E): CB 29.441 29.441 29.973 -0.532 RESID 53 (E): H 7.178 7.178 7.496 -0.318 RESID 54 (I): N 115.822 115.822 117.273 -1.451 RESID 54 (I): HA 3.991 3.991 4.030 -0.039 RESID 54 (I): C 176.523 176.523 176.586 -0.063 RESID 54 (I): CA 55.349 55.349 61.794 -6.445 RESID 54 (I): CB 41.426 41.426 38.823 2.603 RESID 54 (I): H 6.613 6.613 7.240 -0.627 RESID 55 (S): N 113.054 113.054 116.806 -3.752 RESID 55 (S): HA 4.421 4.421 4.605 -0.184 RESID 55 (S): CA 53.131 53.131 55.740 -2.609 RESID 55 (S): H 7.349 7.349 7.696 -0.347 RESID 56 (P): HA 4.253 4.253 4.462 -0.209 RESID 56 (P): C 178.505 178.505 177.434 1.071 RESID 56 (P): CA 64.897 64.897 64.253 0.644 RESID 56 (P): CB 32.053 32.053 32.190 -0.137 RESID 57 (E): N 114.958 114.958 117.130 -2.172 RESID 57 (E): HA 4.143 4.143 4.416 -0.273 RESID 57 (E): C 177.257 177.257 177.056 0.201 RESID 57 (E): CA 56.067 56.067 56.313 -0.246 RESID 57 (E): CB 29.651 29.651 30.149 -0.498 RESID 57 (E): H 8.398 8.398 8.422 -0.024 RESID 58 (G): N 109.464 109.464 107.081 2.383 RESID 58 (G): C 173.105 173.105 173.734 -0.629 RESID 58 (G): CA 46.463 46.463 46.264 0.199 RESID 58 (G): H 8.425 8.425 7.991 0.434 RESID 59 (K): N 117.040 117.040 116.285 0.755 RESID 59 (K): HA 4.298 4.298 4.581 -0.283 RESID 59 (K): C 175.997 175.997 175.067 0.930 RESID 59 (K): CA 56.030 56.030 55.118 0.912 RESID 59 (K): CB 34.302 34.302 32.872 1.430 RESID 59 (K): H 6.747 6.747 7.774 -1.027 RESID 60 (V): N 109.975 109.975 122.104 -12.129 RESID 60 (V): HA 4.318 4.318 4.482 -0.164 RESID 60 (V): CA 58.159 58.159 59.174 -1.015 RESID 60 (V): H 7.883 7.883 7.266 0.617 RESID 61 (P): HA 5.202 5.202 4.752 0.450 RESID 61 (P): C 175.919 175.919 176.255 -0.336 RESID 61 (P): CA 61.583 61.583 62.575 -0.992 RESID 62 (V): N 113.035 113.035 116.643 -3.608 RESID 62 (V): HA 3.963 3.963 3.950 0.013 RESID 62 (V): C 174.919 174.919 175.570 -0.651 RESID 62 (V): CA 60.500 60.500 63.349 -2.849 RESID 62 (V): CB 35.179 35.179 31.907 3.272 RESID 62 (V): H 7.569 7.569 8.252 -0.683 RESID 63 (V): N 124.000 124.000 113.614 10.386 RESID 63 (V): HA 5.307 5.307 4.710 0.597 RESID 63 (V): C 172.715 172.715 174.511 -1.796 RESID 63 (V): CA 59.545 59.545 61.777 -2.232 RESID 63 (V): CB 35.907 35.907 33.182 2.725 RESID 63 (V): H 9.122 9.122 8.819 0.303 RESID 64 (K): N 130.388 130.388 122.461 7.927 RESID 64 (K): HA 4.067 4.067 5.424 -1.357 RESID 64 (K): C 174.781 174.781 174.715 0.066 RESID 64 (K): CA 54.922 54.922 56.185 -1.263 RESID 64 (K): CB 30.886 30.886 35.973 -5.087 RESID 64 (K): H 8.208 8.208 7.954 0.254 RESID 65 (I): N 128.922 128.922 120.274 8.648 RESID 65 (I): HA 4.019 4.019 4.666 -0.647 RESID 65 (I): C 174.635 174.635 175.306 -0.671 RESID 65 (I): CA 59.785 59.785 60.404 -0.619 RESID 65 (I): CB 35.970 35.970 41.064 -5.094 RESID 65 (I): H 8.626 8.626 8.701 -0.075 RESID 66 (D): N 127.369 127.369 124.793 2.576 RESID 66 (D): C 174.467 174.467 175.546 -1.079 RESID 66 (D): CA 56.148 56.148 56.095 0.053 RESID 66 (D): CB 38.893 38.893 38.661 0.232 RESID 66 (D): H 8.866 8.866 8.910 -0.044 RESID 67 (D): N 113.944 113.944 112.753 1.191 RESID 67 (D): HA 4.070 4.070 4.117 -0.047 RESID 67 (D): C 174.427 174.427 174.873 -0.446 RESID 67 (D): CA 55.156 55.156 55.242 -0.086 RESID 67 (D): CB 40.421 40.421 39.613 0.808 RESID 67 (D): H 8.434 8.434 8.579 -0.145 RESID 68 (K): N 119.956 119.956 117.464 2.492 RESID 68 (K): HA 4.572 4.572 3.656 0.916 RESID 68 (K): C 174.040 174.040 174.013 0.027 RESID 68 (K): CA 54.676 54.676 54.351 0.325 RESID 68 (K): CB 35.489 35.489 35.372 0.117 RESID 68 (K): H 7.577 7.577 7.600 -0.023 RESID 69 (W): N 122.853 122.853 119.927 2.926 RESID 69 (W): HA 4.854 4.854 5.353 -0.499 RESID 69 (W): C 176.556 176.556 176.274 0.282 RESID 69 (W): CA 56.882 56.882 55.965 0.917 RESID 69 (W): CB 28.888 28.888 30.320 -1.432 RESID 69 (W): H 8.687 8.687 7.968 0.719 RESID 70 (V): N 127.990 127.990 124.149 3.841 RESID 70 (V): HA 4.129 4.129 4.309 -0.180 RESID 70 (V): C 173.745 173.745 174.485 -0.740 RESID 70 (V): CA 62.587 62.587 61.671 0.916 RESID 70 (V): CB 34.259 34.259 35.199 -0.940 RESID 70 (V): H 9.547 9.547 8.422 1.125 RESID 71 (A): N 129.558 129.558 129.427 0.131 RESID 71 (A): HA 4.967 4.967 4.499 0.468 RESID 71 (A): C 176.223 176.223 174.906 1.317 RESID 71 (A): CA 50.761 50.761 52.145 -1.384 RESID 71 (A): CB 21.705 21.705 20.381 1.324 RESID 71 (A): H 8.255 8.255 8.279 -0.024 RESID 72 (D): N 111.587 111.587 121.812 -10.225 RESID 72 (D): HA 4.074 4.074 4.773 -0.699 RESID 72 (D): C 177.047 177.047 176.287 0.760 RESID 72 (D): CA 56.238 56.238 53.702 2.536 RESID 72 (D): CB 40.919 40.919 42.998 -2.079 RESID 72 (D): H 7.976 7.976 7.966 0.010 RESID 73 (S): N 121.884 121.884 118.082 3.802 RESID 73 (S): HA 4.703 4.703 4.062 0.641 RESID 73 (S): C 174.737 174.737 176.190 -1.453 RESID 73 (S): CA 63.512 63.512 61.234 2.278 RESID 73 (S): CB 29.925 29.925 63.151 -33.226 RESID 73 (S): H 9.236 9.236 8.485 0.751 RESID 74 (D): N 120.812 120.812 121.321 -0.509 RESID 74 (D): HA 4.228 4.228 4.566 -0.338 RESID 74 (D): C 178.633 178.633 178.116 0.517 RESID 74 (D): CA 57.903 57.903 57.005 0.898 RESID 74 (D): CB 40.768 40.768 40.974 -0.205 RESID 74 (D): H 8.115 8.115 8.003 0.112 RESID 75 (V): N 122.478 122.478 119.558 2.920 RESID 75 (V): HA 3.542 3.542 3.745 -0.203 RESID 75 (V): C 179.590 179.590 177.652 1.938 RESID 75 (V): CA 65.454 65.454 65.827 -0.373 RESID 75 (V): CB 29.243 29.243 32.020 -2.777 RESID 75 (V): H 7.368 7.368 7.476 -0.108 RESID 76 (I): N 118.682 118.682 113.981 4.701 RESID 76 (I): HA 3.090 3.090 3.958 -0.868 RESID 76 (I): C 177.629 177.629 176.393 1.236 RESID 76 (I): CA 65.986 65.986 64.109 1.877 RESID 76 (I): CB 38.893 38.893 37.815 1.078 RESID 76 (I): H 8.717 8.717 7.881 0.836 RESID 77 (V): N 112.358 112.358 117.388 -5.030 RESID 77 (V): HA 3.644 3.644 4.114 -0.470 RESID 77 (V): C 178.463 178.463 175.203 3.260 RESID 77 (V): CA 66.791 66.791 61.397 5.394 RESID 77 (V): CB 30.486 30.486 33.059 -2.573 RESID 77 (V): H 7.923 7.923 7.331 0.592 RESID 78 (G): N 108.147 108.147 107.333 0.814 RESID 78 (G): C 176.557 176.557 175.250 1.307 RESID 78 (G): CA 46.996 46.996 45.925 1.071 RESID 78 (G): H 7.373 7.373 7.490 -0.117 RESID 79 (I): N 124.258 124.258 124.482 -0.224 RESID 79 (I): HA 3.789 3.789 3.736 0.053 RESID 79 (I): C 178.569 178.569 177.487 1.082 RESID 79 (I): CA 64.946 64.946 64.646 0.300 RESID 79 (I): H 7.900 7.900 7.562 0.338 RESID 80 (L): N 117.638 117.638 119.954 -2.316 RESID 80 (L): HA 3.721 3.721 4.014 -0.293 RESID 80 (L): C 178.708 178.708 178.811 -0.103 RESID 80 (L): CA 57.887 57.887 58.827 -0.940 RESID 80 (L): CB 41.708 41.708 41.952 -0.243 RESID 80 (L): H 8.332 8.332 7.558 0.774 RESID 81 (E): N 117.844 117.844 117.455 0.389 RESID 81 (E): HA 3.630 3.630 4.096 -0.466 RESID 81 (E): C 177.263 177.263 179.249 -1.986 RESID 81 (E): CA 58.441 58.441 59.036 -0.595 RESID 81 (E): CB 29.607 29.607 28.918 0.689 RESID 81 (E): H 7.444 7.444 7.851 -0.407 RESID 82 (E): N 117.032 117.032 119.040 -2.008 RESID 82 (E): HA 3.860 3.860 4.110 -0.250 RESID 82 (E): C 178.850 178.850 177.179 1.671 RESID 82 (E): CA 58.686 58.686 58.540 0.146 RESID 82 (E): CB 29.866 29.866 29.669 0.197 RESID 82 (E): H 7.352 7.352 7.656 -0.304 RESID 83 (K): N 115.040 115.040 116.465 -1.425 RESID 83 (K): HA 4.012 4.012 4.456 -0.444 RESID 83 (K): C 176.701 176.701 176.111 0.590 RESID 83 (K): CA 57.068 57.068 54.821 2.247 RESID 83 (K): CB 33.157 33.157 31.985 1.172 RESID 83 (K): H 8.178 8.178 7.372 0.806 RESID 84 (N): N 115.812 115.812 120.735 -4.923 RESID 84 (N): HA 5.094 5.094 4.738 0.356 RESID 84 (N): CA 50.993 50.993 52.130 -1.137 RESID 84 (N): H 7.568 7.568 7.337 0.231 RESID 85 (P): HA 4.522 4.522 4.401 0.121 RESID 88 (P): HA 4.404 4.404 4.627 -0.223 RESID 88 (P): C 177.373 177.373 175.993 1.380 RESID 88 (P): CA 63.203 63.203 62.797 0.406 RESID 88 (P): CB 32.108 32.108 31.701 0.407 RESID 89 (L): N 122.635 122.635 127.146 -4.511 RESID 89 (L): HA 4.527 4.527 4.623 -0.096 RESID 89 (L): C 175.965 175.965 175.602 0.363 RESID 89 (L): CA 53.265 53.265 54.017 -0.752 RESID 89 (L): CB 44.294 44.294 41.211 3.083 RESID 89 (L): H 9.718 9.718 7.991 1.727 RESID 90 (A): N 122.752 122.752 125.248 -2.496 RESID 90 (A): HA 4.026 4.026 4.775 -0.749 RESID 90 (A): C 177.874 177.874 176.760 1.114 RESID 90 (A): CA 53.715 53.715 51.147 2.568 RESID 90 (A): CB 18.560 18.560 19.217 -0.657 RESID 90 (A): H 7.170 7.170 8.023 -0.853 RESID 91 (T): N 122.865 122.865 118.397 4.468 RESID 91 (T): HA 4.369 4.369 4.717 -0.348 RESID 91 (T): CA 61.192 61.192 59.041 2.151 RESID 91 (T): H 8.714 8.714 7.868 0.846 RESID 92 (P): HA 5.148 5.148 4.835 0.313 RESID 93 (P): HA 4.065 4.065 4.587 -0.522 RESID 93 (P): C 178.504 178.504 178.192 0.312 RESID 93 (P): CA 65.229 65.229 62.135 3.094 RESID 93 (P): CB 31.823 31.823 32.585 -0.762 RESID 94 (E): N 117.719 117.719 118.638 -0.919 RESID 94 (E): HA 3.924 3.924 3.936 -0.012 RESID 94 (E): C 177.340 177.340 178.798 -1.458 RESID 94 (E): CA 58.483 58.483 59.391 -0.908 RESID 94 (E): CB 27.860 27.860 29.070 -1.210 RESID 94 (E): H 9.612 9.612 8.671 0.941 RESID 95 (F): N 117.543 117.543 116.426 1.117 RESID 95 (F): HA 4.948 4.948 4.403 0.545 RESID 95 (F): C 175.509 175.509 177.726 -2.217 RESID 95 (F): CA 54.683 54.683 60.273 -5.590 RESID 95 (F): CB 40.003 40.003 37.808 2.195 RESID 95 (F): H 7.890 7.890 7.727 0.163 RESID 96 (A): N 119.931 119.931 121.121 -1.190 RESID 96 (A): HA 3.799 3.799 4.168 -0.369 RESID 96 (A): C 178.386 178.386 178.920 -0.534 RESID 96 (A): CA 55.419 55.419 55.027 0.392 RESID 96 (A): CB 18.822 18.822 18.548 0.274 RESID 96 (A): H 7.194 7.194 8.242 -1.048 RESID 97 (S): N 109.667 109.667 114.875 -5.208 RESID 97 (S): HA 4.510 4.510 4.326 0.184 RESID 97 (S): C 175.082 175.082 176.746 -1.664 RESID 97 (S): CA 57.679 57.679 61.349 -3.670 RESID 97 (S): CB 63.729 63.729 62.657 1.072 RESID 97 (S): H 8.379 8.379 7.674 0.705 RESID 98 (V): N 126.440 126.440 123.578 2.862 RESID 98 (V): HA 3.441 3.441 3.702 -0.261 RESID 98 (V): C 176.681 176.681 178.031 -1.350 RESID 98 (V): CA 64.899 64.899 66.409 -1.510 RESID 98 (V): CB 30.148 30.148 31.293 -1.145 RESID 98 (V): H 7.190 7.190 7.426 -0.236 RESID 99 (G): N 113.063 113.063 107.096 5.967 RESID 99 (G): C 177.175 177.175 175.851 1.324 RESID 99 (G): CA 45.430 45.430 47.630 -2.200 RESID 99 (G): H 8.628 8.628 8.411 0.217 RESID 100 (S): N 116.309 116.309 115.878 0.431 RESID 100 (S): HA 3.964 3.964 4.499 -0.535 RESID 100 (S): C 176.123 176.123 175.504 0.619 RESID 100 (S): CA 61.835 61.835 60.877 0.959 RESID 100 (S): CB 63.268 63.268 62.647 0.621 RESID 100 (S): H 7.899 7.899 7.887 0.012 RESID 101 (K): N 119.823 119.823 120.733 -0.910 RESID 101 (K): HA 4.489 4.489 4.460 0.029 RESID 101 (K): C 178.306 178.306 177.805 0.501 RESID 101 (K): CA 55.992 55.992 58.105 -2.113 RESID 101 (K): CB 31.858 31.858 33.916 -2.058 RESID 101 (K): H 9.026 9.026 7.471 1.555 RESID 102 (I): N 123.208 123.208 122.174 1.034 RESID 102 (I): HA 4.196 4.196 3.797 0.399 RESID 102 (I): C 176.462 176.462 177.486 -1.024 RESID 102 (I): CA 66.851 66.851 66.029 0.822 RESID 102 (I): H 7.902 7.902 7.778 0.124 RESID 103 (F): N 119.708 119.708 120.217 -0.509 RESID 103 (F): CA 63.818 63.818 63.646 0.172 RESID 103 (F): H 9.664 9.664 8.492 1.172 RESID 104 (P): HA 3.815 3.815 3.936 -0.121 RESID 104 (P): C 179.640 179.640 178.685 0.955 RESID 104 (P): CA 65.727 65.727 65.607 0.120 RESID 104 (P): CB 30.011 30.011 30.844 -0.833 RESID 105 (S): N 113.094 113.094 116.238 -3.144 RESID 105 (S): HA 4.097 4.097 4.207 -0.110 RESID 105 (S): C 176.990 176.990 176.287 0.703 RESID 105 (S): CA 62.385 62.385 62.382 0.003 RESID 105 (S): H 7.191 7.191 7.662 -0.471 RESID 106 (F): N 128.207 128.207 119.270 8.937 RESID 106 (F): HA 4.336 4.336 4.412 -0.076 RESID 106 (F): C 174.640 174.640 176.590 -1.950 RESID 106 (F): CA 59.637 59.637 59.234 0.403 RESID 106 (F): CB 36.845 36.845 38.090 -1.245 RESID 106 (F): H 8.767 8.767 7.670 1.097 RESID 107 (V): N 122.668 122.668 121.399 1.269 RESID 107 (V): HA 1.926 1.926 3.324 -1.398 RESID 107 (V): C 177.013 177.013 177.357 -0.344 RESID 107 (V): CA 66.785 66.785 65.973 0.812 RESID 107 (V): CB 31.227 31.227 31.020 0.207 RESID 107 (V): H 7.656 7.656 7.090 0.566 RESID 108 (K): N 115.475 115.475 120.505 -5.030 RESID 108 (K): HA 3.670 3.670 3.926 -0.256 RESID 108 (K): C 179.042 179.042 178.153 0.889 RESID 108 (K): CA 59.396 59.396 59.483 -0.087 RESID 108 (K): CB 32.539 32.539 32.261 0.278 RESID 108 (K): H 7.124 7.124 7.723 -0.599 RESID 109 (F): N 118.134 118.134 117.323 0.811 RESID 109 (F): HA 4.685 4.685 4.266 0.419 RESID 109 (F): C 177.169 177.169 177.786 -0.617 RESID 109 (F): CA 57.809 57.809 60.620 -2.811 RESID 109 (F): CB 39.427 39.427 39.308 0.119 RESID 109 (F): H 7.239 7.239 7.748 -0.509 RESID 110 (L): N 121.378 121.378 119.612 1.766 RESID 110 (L): HA 2.948 2.948 4.037 -1.089 RESID 110 (L): C 176.756 176.756 177.527 -0.771 RESID 110 (L): CA 57.958 57.958 57.219 0.739 RESID 110 (L): CB 40.379 40.379 41.694 -1.315 RESID 110 (L): H 8.673 8.673 7.592 1.081 RESID 111 (K): N 111.191 111.191 115.151 -3.960 RESID 111 (K): HA 3.684 3.684 4.277 -0.593 RESID 111 (K): C 175.985 175.985 176.218 -0.233 RESID 111 (K): CA 57.117 57.117 57.134 -0.017 RESID 111 (K): CB 33.039 33.039 32.704 0.335 RESID 111 (K): H 7.099 7.099 7.445 -0.346 RESID 112 (S): N 114.765 114.765 114.731 0.034 RESID 112 (S): HA 4.018 4.018 4.485 -0.467 RESID 112 (S): C 176.588 176.588 173.678 2.910 RESID 112 (S): CA 58.864 58.864 57.706 1.158 RESID 112 (S): CB 62.564 62.564 63.878 -1.314 RESID 112 (S): H 6.943 6.943 7.401 -0.458 RESID 113 (K): N 128.239 128.239 126.786 1.453 RESID 113 (K): HA 4.578 4.578 4.426 0.152 RESID 113 (K): C 175.235 175.235 176.054 -0.819 RESID 113 (K): CA 54.420 54.420 55.426 -1.006 RESID 113 (K): CB 32.703 32.703 32.335 0.368 RESID 113 (K): H 8.918 8.918 8.611 0.307 RESID 114 (D): N 120.988 120.988 122.438 -1.450 RESID 114 (D): HA 5.075 5.075 4.702 0.373 RESID 114 (D): CA 50.164 50.164 52.849 -2.685 RESID 114 (D): H 7.975 7.975 7.695 0.280 RESID 115 (P): HA 4.462 4.462 4.424 0.038 RESID 115 (P): C 177.103 177.103 175.930 1.173 RESID 115 (P): CA 63.487 63.487 62.868 0.619 RESID 115 (P): CB 32.451 32.451 29.895 2.556 RESID 116 (N): N 115.697 115.697 119.662 -3.965 RESID 116 (N): HA 4.930 4.930 4.573 0.357 RESID 116 (N): C 175.666 175.666 175.004 0.662 RESID 116 (N): CA 52.966 52.966 51.744 1.222 RESID 116 (N): CB 39.101 39.101 37.017 2.084 RESID 116 (N): H 8.319 8.319 8.086 0.233 RESID 117 (D): N 118.852 118.852 122.601 -3.749 RESID 117 (D): HA 4.291 4.291 4.625 -0.334 RESID 117 (D): CA 54.398 54.398 57.082 -2.684 RESID 117 (D): H 7.623 7.623 7.802 -0.179 RESID 118 (G): N 108.732 108.732 107.508 1.224 RESID 118 (G): C 176.672 176.672 175.765 0.907 RESID 118 (G): CA 45.699 45.699 47.405 -1.706 RESID 118 (G): H 8.589 8.589 8.826 -0.237 RESID 119 (T): N 116.328 116.328 116.941 -0.613 RESID 119 (T): HA 3.826 3.826 4.025 -0.199 RESID 119 (T): C 179.237 179.237 176.111 3.126 RESID 119 (T): CA 65.725 65.725 65.789 -0.064 RESID 119 (T): CB 69.060 69.060 68.720 0.340 RESID 119 (T): H 8.827 8.827 8.040 0.787 RESID 120 (E): N 127.137 127.137 121.985 5.152 RESID 120 (E): HA 2.222 2.222 3.208 -0.986 RESID 120 (E): C 177.416 177.416 178.256 -0.840 RESID 120 (E): CA 59.576 59.576 58.882 0.694 RESID 120 (E): H 8.719 8.719 7.824 0.895 RESID 121 (Q): N 117.420 117.420 117.685 -0.265 RESID 121 (Q): HA 4.233 4.233 4.082 0.151 RESID 121 (Q): C 178.081 178.081 178.124 -0.043 RESID 121 (Q): CA 59.728 59.728 57.531 2.197 RESID 121 (Q): CB 27.025 27.025 28.559 -1.534 RESID 121 (Q): H 7.778 7.778 7.806 -0.028 RESID 122 (A): N 121.070 121.070 123.831 -2.761 RESID 122 (A): HA 4.063 4.063 4.034 0.029 RESID 122 (A): C 180.410 180.410 178.883 1.527 RESID 122 (A): CA 55.013 55.013 55.164 -0.151 RESID 122 (A): CB 18.039 18.039 18.205 -0.166 RESID 122 (A): H 7.773 7.773 7.620 0.153 RESID 123 (L): N 118.605 118.605 118.917 -0.312 RESID 123 (L): HA 4.067 4.067 3.858 0.209 RESID 123 (L): C 178.651 178.651 179.009 -0.358 RESID 123 (L): CA 57.624 57.624 57.394 0.230 RESID 123 (L): CB 40.392 40.392 40.996 -0.604 RESID 123 (L): H 7.185 7.185 7.277 -0.092 RESID 124 (L): N 120.280 120.280 119.679 0.601 RESID 124 (L): HA 3.960 3.960 4.110 -0.150 RESID 124 (L): C 179.228 179.228 178.818 0.410 RESID 124 (L): CA 58.625 58.625 58.360 0.265 RESID 124 (L): CB 41.753 41.753 41.797 -0.044 RESID 124 (L): H 8.513 8.513 7.349 1.164 RESID 125 (E): N 118.247 118.247 117.218 1.029 RESID 125 (E): HA 3.941 3.941 4.120 -0.179 RESID 125 (E): C 176.250 176.250 179.392 -3.142 RESID 125 (E): CA 59.513 59.513 59.010 0.503 RESID 125 (E): CB 32.896 32.896 29.287 3.609 RESID 125 (E): H 8.398 8.398 7.882 0.516 RESID 126 (E): N 118.526 118.526 119.772 -1.246 RESID 126 (E): HA 4.661 4.661 4.163 0.498 RESID 126 (E): C 180.722 180.722 179.254 1.468 RESID 126 (E): CA 58.824 58.824 58.525 0.299 RESID 126 (E): CB 29.540 29.540 29.613 -0.073 RESID 126 (E): H 7.480 7.480 8.124 -0.644 RESID 127 (L): N 121.843 121.843 119.889 1.954 RESID 127 (L): HA 3.979 3.979 4.142 -0.163 RESID 127 (L): C 178.723 178.723 178.672 0.051 RESID 127 (L): CA 58.141 58.141 57.145 0.996 RESID 127 (L): CB 42.060 42.060 41.791 0.269 RESID 127 (L): H 8.580 8.580 7.918 0.662 RESID 128 (K): N 121.130 121.130 120.035 1.095 RESID 128 (K): HA 3.805 3.805 3.981 -0.176 RESID 128 (K): C 179.386 179.386 178.128 1.258 RESID 128 (K): CA 59.767 59.767 59.668 0.099 RESID 128 (K): CB 32.086 32.086 32.265 -0.179 RESID 128 (K): H 9.034 9.034 7.738 1.296 RESID 129 (A): N 123.054 123.054 121.629 1.425 RESID 129 (A): HA 4.168 4.168 4.107 0.061 RESID 129 (A): C 181.182 181.182 179.592 1.590 RESID 129 (A): CA 54.822 54.822 54.862 -0.040 RESID 129 (A): CB 17.462 17.462 18.071 -0.609 RESID 129 (A): H 7.878 7.878 7.519 0.359 RESID 130 (L): N 121.009 121.009 118.564 2.445 RESID 130 (L): HA 3.984 3.984 4.053 -0.069 RESID 130 (L): C 177.426 177.426 178.046 -0.620 RESID 130 (L): CA 57.653 57.653 57.298 0.355 RESID 130 (L): CB 40.935 40.935 41.916 -0.981 RESID 130 (L): H 7.564 7.564 7.725 -0.161 RESID 131 (D): N 120.652 120.652 120.031 0.621 RESID 131 (D): HA 4.144 4.144 4.453 -0.309 RESID 131 (D): C 177.697 177.697 178.385 -0.688 RESID 131 (D): CA 59.192 59.192 58.247 0.945 RESID 131 (D): CB 44.040 44.040 40.964 3.076 RESID 131 (D): H 8.426 8.426 8.250 0.176 RESID 132 (G): N 102.718 102.718 107.113 -4.395 RESID 132 (G): C 176.694 176.694 176.565 0.129 RESID 132 (G): CA 46.864 46.864 47.187 -0.323 RESID 132 (G): H 8.349 8.349 8.110 0.239 RESID 133 (H): N 122.295 122.295 120.038 2.257 RESID 133 (H): HA 4.125 4.125 4.457 -0.332 RESID 133 (H): C 177.935 177.935 177.186 0.749 RESID 133 (H): CA 60.850 60.850 58.920 1.930 RESID 133 (H): CB 31.196 31.196 29.814 1.382 RESID 133 (H): H 7.856 7.856 7.837 0.019 RESID 134 (L): N 119.514 119.514 119.755 -0.241 RESID 134 (L): HA 4.213 4.213 4.148 0.065 RESID 134 (L): C 178.328 178.328 177.925 0.403 RESID 134 (L): CA 56.394 56.394 57.128 -0.734 RESID 134 (L): CB 43.012 43.012 41.453 1.559 RESID 134 (L): H 8.257 8.257 7.962 0.295 RESID 135 (K): N 119.999 119.999 117.618 2.381 RESID 135 (K): HA 2.763 2.763 4.133 -1.370 RESID 135 (K): C 176.746 176.746 178.228 -1.482 RESID 135 (K): CA 59.281 59.281 58.748 0.533 RESID 135 (K): CB 32.223 32.223 31.919 0.304 RESID 135 (K): H 7.679 7.679 7.711 -0.032 RESID 136 (V): N 112.493 112.493 112.919 -0.426 RESID 136 (V): HA 3.730 3.730 3.985 -0.255 RESID 136 (V): C 176.418 176.418 176.547 -0.129 RESID 136 (V): CA 62.940 62.940 63.824 -0.884 RESID 136 (V): CB 33.427 33.427 31.716 1.711 RESID 136 (V): H 6.428 6.428 7.525 -1.097 RESID 137 (H): N 117.159 117.159 118.214 -1.055 RESID 137 (H): HA 4.490 4.490 4.779 -0.289 RESID 137 (H): C 172.863 172.863 176.057 -3.194 RESID 137 (H): CA 55.224 55.224 56.943 -1.719 RESID 137 (H): CB 29.640 29.640 32.052 -2.412 RESID 137 (H): H 8.040 8.040 7.944 0.096 RESID 138 (G): N 104.231 104.231 108.541 -4.310 RESID 138 (G): CA 44.931 44.931 44.941 -0.009 RESID 138 (G): H 7.314 7.314 8.567 -1.253 RESID 139 (P): HA 4.655 4.655 4.520 0.135 RESID 139 (P): C 175.688 175.688 176.803 -1.115 RESID 139 (P): CA 64.247 64.247 61.999 2.248 RESID 139 (P): CB 34.522 34.522 32.408 2.114 RESID 140 (F): N 117.517 117.517 117.042 0.475 RESID 140 (F): HA 5.063 5.063 4.362 0.701 RESID 140 (F): C 176.165 176.165 177.707 -1.542 RESID 140 (F): CA 56.863 56.863 59.574 -2.711 RESID 140 (F): CB 38.670 38.670 39.295 -0.625 RESID 140 (F): H 8.326 8.326 8.128 0.198 RESID 141 (I): N 119.485 119.485 116.745 2.740 RESID 141 (I): HA 5.563 5.563 3.863 1.700 RESID 141 (I): C 176.113 176.113 175.000 1.113 RESID 141 (I): CA 66.078 66.078 61.952 4.126 RESID 141 (I): CB 35.729 35.729 37.227 -1.498 RESID 141 (I): H 9.250 9.250 9.005 0.245 RESID 142 (A): N 117.432 117.432 120.355 -2.923 RESID 142 (A): HA 4.269 4.269 3.952 0.317 RESID 142 (A): C 177.145 177.145 178.094 -0.949 RESID 142 (A): CA 49.064 49.064 52.563 -3.499 RESID 142 (A): CB 19.320 19.320 19.266 0.054 RESID 142 (A): H 9.176 9.176 7.627 1.549 RESID 143 (G): N 111.518 111.518 105.148 6.370 RESID 143 (G): C 173.768 173.768 174.554 -0.786 RESID 143 (G): CA 45.621 45.621 45.493 0.128 RESID 143 (G): H 7.535 7.535 7.662 -0.127 RESID 144 (E): N 121.721 121.721 117.953 3.768 RESID 144 (E): HA 3.996 3.996 4.422 -0.426 RESID 144 (E): C 176.140 176.140 175.322 0.818 RESID 144 (E): CA 58.355 58.355 56.731 1.624 RESID 144 (E): CB 30.601 30.601 33.029 -2.428 RESID 144 (E): H 8.597 8.597 7.951 0.646 RESID 145 (K): N 116.857 116.857 116.242 0.615 RESID 145 (K): HA 4.564 4.564 4.658 -0.094 RESID 145 (K): C 174.738 174.738 174.322 0.416 RESID 145 (K): CA 53.925 53.925 55.174 -1.249 RESID 145 (K): CB 34.238 34.238 34.392 -0.153 RESID 145 (K): H 7.804 7.804 7.834 -0.030 RESID 146 (I): N 124.311 124.311 121.698 2.613 RESID 146 (I): HA 3.373 3.373 4.120 -0.747 RESID 146 (I): C 173.792 173.792 175.529 -1.737 RESID 146 (I): CA 60.869 60.869 61.753 -0.884 RESID 146 (I): CB 38.255 38.255 37.660 0.595 RESID 146 (I): H 7.642 7.642 8.497 -0.855 RESID 147 (T): N 115.527 115.527 119.520 -3.993 RESID 147 (T): HA 4.527 4.527 4.682 -0.155 RESID 147 (T): C 174.412 174.412 174.747 -0.335 RESID 147 (T): CA 60.360 60.360 59.920 0.439 RESID 147 (T): H 9.269 9.269 7.695 1.574 RESID 148 (A): N 122.973 122.973 125.190 -2.217 RESID 148 (A): HA 5.150 5.150 3.977 1.173 RESID 148 (A): C 178.112 178.112 178.823 -0.711 RESID 148 (A): CA 55.486 55.486 55.692 -0.206 RESID 148 (A): CB 18.679 18.679 18.359 0.320 RESID 148 (A): H 9.437 9.437 8.552 0.885 RESID 149 (V): N 118.259 118.259 117.867 0.392 RESID 149 (V): HA 4.539 4.539 3.715 0.824 RESID 149 (V): C 176.894 176.894 177.025 -0.131 RESID 149 (V): CA 65.622 65.622 65.562 0.060 RESID 149 (V): CB 31.234 31.234 31.906 -0.672 RESID 149 (V): H 8.323 8.323 7.636 0.687 RESID 150 (D): N 120.174 120.174 119.976 0.198 RESID 150 (D): HA 4.679 4.679 4.608 0.071 RESID 150 (D): C 177.676 177.676 178.675 -0.999 RESID 150 (D): CA 57.495 57.495 56.802 0.693 RESID 150 (D): H 7.439 7.439 7.894 -0.455 RESID 151 (L): N 114.948 114.948 119.719 -4.771 RESID 151 (L): HA 4.034 4.034 4.068 -0.034 RESID 151 (L): C 176.209 176.209 178.885 -2.676 RESID 151 (L): CA 56.065 56.065 57.413 -1.348 RESID 151 (L): CB 38.974 38.974 41.739 -2.765 RESID 151 (L): H 7.155 7.155 8.028 -0.873 RESID 152 (S): N 108.625 108.625 113.914 -5.289 RESID 152 (S): HA 4.075 4.075 4.293 -0.218 RESID 152 (S): C 177.938 177.938 176.121 1.817 RESID 152 (S): CA 59.097 59.097 62.120 -3.022 RESID 152 (S): CB 63.736 63.736 63.471 0.265 RESID 152 (S): H 7.483 7.483 7.775 -0.292 RESID 153 (L): N 119.508 119.508 121.015 -1.507 RESID 153 (L): HA 3.650 3.650 4.694 -1.044 RESID 153 (L): C 179.297 179.297 178.254 1.043 RESID 153 (L): CA 57.196 57.196 56.386 0.810 RESID 153 (L): CB 42.440 42.440 42.364 0.076 RESID 153 (L): H 8.230 8.230 7.759 0.471 RESID 154 (A): N 120.719 120.719 123.029 -2.310 RESID 154 (A): HA 4.195 4.195 4.373 -0.178 RESID 154 (A): CA 57.740 57.740 57.436 0.304 RESID 154 (A): H 8.794 8.794 8.551 0.243 RESID 155 (P): HA 4.404 4.404 4.252 0.152 RESID 155 (P): C 178.910 178.910 178.772 0.138 RESID 155 (P): CA 66.174 66.174 65.752 0.422 RESID 155 (P): CB 33.708 33.708 31.335 2.373 RESID 156 (K): N 113.941 113.941 117.432 -3.491 RESID 156 (K): HA 3.796 3.796 4.653 -0.857 RESID 156 (K): C 178.308 178.308 178.707 -0.399 RESID 156 (K): CA 60.006 60.006 56.211 3.795 RESID 156 (K): CB 33.227 33.227 32.808 0.419 RESID 156 (K): H 6.614 6.614 7.634 -1.020 RESID 157 (L): N 118.447 118.447 121.898 -3.451 RESID 157 (L): HA 4.158 4.158 3.769 0.389 RESID 157 (L): C 177.812 177.812 178.338 -0.526 RESID 157 (L): CA 57.313 57.313 57.882 -0.569 RESID 157 (L): CB 41.238 41.238 41.866 -0.628 RESID 157 (L): H 8.666 8.666 8.103 0.563 RESID 158 (Y): N 120.992 120.992 120.185 0.807 RESID 158 (Y): HA 4.526 4.526 4.048 0.478 RESID 158 (Y): C 176.573 176.573 177.583 -1.010 RESID 158 (Y): CA 60.699 60.699 61.606 -0.907 RESID 158 (Y): CB 38.360 38.360 38.159 0.201 RESID 158 (Y): H 8.222 8.222 8.114 0.108 RESID 159 (H): N 117.511 117.511 116.730 0.781 RESID 159 (H): HA 4.961 4.961 4.002 0.959 RESID 159 (H): C 176.233 176.233 177.500 -1.267 RESID 159 (H): CA 62.362 62.362 57.507 4.855 RESID 159 (H): CB 33.064 33.064 29.830 3.234 RESID 159 (H): H 7.894 7.894 7.542 0.352 RESID 160 (L): N 118.595 118.595 122.152 -3.557 RESID 160 (L): HA 3.924 3.924 4.058 -0.134 RESID 160 (L): C 181.631 181.631 177.668 3.963 RESID 160 (L): CA 58.364 58.364 58.370 -0.006 RESID 160 (L): CB 42.742 42.742 41.753 0.989 RESID 160 (L): H 7.473 7.473 8.065 -0.592 RESID 161 (E): N 118.293 118.293 119.242 -0.949 RESID 161 (E): HA 3.939 3.939 4.018 -0.079 RESID 161 (E): C 180.563 180.563 179.125 1.438 RESID 161 (E): CA 59.923 59.923 59.474 0.449 RESID 161 (E): CB 29.495 29.495 29.633 -0.138 RESID 161 (E): H 8.316 8.316 7.609 0.707 RESID 162 (V): N 119.129 119.129 120.337 -1.208 RESID 162 (V): HA 3.513 3.513 3.736 -0.223 RESID 162 (V): C 179.398 179.398 178.142 1.256 RESID 162 (V): CA 65.808 65.808 66.289 -0.481 RESID 162 (V): CB 32.958 32.958 31.737 1.221 RESID 162 (V): H 8.397 8.397 7.389 1.008 RESID 163 (A): N 120.742 120.742 122.128 -1.386 RESID 163 (A): HA 4.206 4.206 4.115 0.091 RESID 163 (A): C 180.515 180.515 179.777 0.738 RESID 163 (A): CA 55.827 55.827 55.337 0.490 RESID 163 (A): CB 17.682 17.682 18.701 -1.019 RESID 163 (A): H 9.277 9.277 7.899 1.378 RESID 164 (L): N 115.458 115.458 118.081 -2.623 RESID 164 (L): HA 4.109 4.109 4.185 -0.076 RESID 164 (L): C 181.204 181.204 179.999 1.205 RESID 164 (L): CA 58.640 58.640 57.499 1.141 RESID 164 (L): CB 39.383 39.383 41.741 -2.358 RESID 164 (L): H 8.525 8.525 8.599 -0.074 RESID 165 (G): N 107.554 107.554 106.347 1.207 RESID 165 (G): C 174.685 174.685 175.623 -0.938 RESID 165 (G): CA 47.944 47.944 47.151 0.793 RESID 165 (G): H 7.708 7.708 8.310 -0.602 RESID 166 (H): N 117.417 117.417 118.355 -0.938 RESID 166 (H): C 176.322 176.322 176.505 -0.183 RESID 166 (H): CA 59.279 59.279 58.049 1.230 RESID 166 (H): CB 30.116 30.116 31.102 -0.986 RESID 166 (H): H 7.736 7.736 7.807 -0.071 RESID 167 (F): N 112.250 112.250 118.722 -6.472 RESID 167 (F): HA 4.102 4.102 4.610 -0.508 RESID 167 (F): C 176.903 176.903 175.846 1.057 RESID 167 (F): CA 61.180 61.180 58.823 2.357 RESID 167 (F): CB 38.985 38.985 41.139 -2.155 RESID 167 (F): H 8.760 8.760 8.133 0.627 RESID 168 (K): N 113.086 113.086 120.057 -6.971 RESID 168 (K): HA 4.519 4.519 4.361 0.158 RESID 168 (K): C 174.898 174.898 175.085 -0.187 RESID 168 (K): CA 54.591 54.591 54.990 -0.399 RESID 168 (K): CB 33.979 33.979 32.315 1.665 RESID 168 (K): H 7.000 7.000 7.713 -0.713 RESID 169 (N): N 117.959 117.959 121.369 -3.410 RESID 169 (N): HA 4.655 4.655 4.788 -0.133 RESID 169 (N): C 173.795 173.795 174.683 -0.888 RESID 169 (N): CA 54.057 54.057 53.362 0.695 RESID 169 (N): CB 37.434 37.434 37.675 -0.241 RESID 169 (N): H 7.102 7.102 8.495 -1.393 RESID 170 (W): N 121.790 121.790 129.780 -7.990 RESID 170 (W): HA 5.407 5.407 4.957 0.450 RESID 170 (W): CA 56.113 56.113 53.859 2.254 RESID 170 (W): H 7.586 7.586 7.959 -0.373 RESID 171 (P): HA 4.836 4.836 4.326 0.510 RESID 172 (I): N 119.720 119.720 120.234 -0.514 RESID 172 (I): HA 4.198 4.198 3.591 0.607 RESID 172 (I): H 7.789 7.789 8.152 -0.363 RESID 173 (P): HA 4.047 4.047 4.443 -0.396 RESID 173 (P): C 176.498 176.498 176.983 -0.485 RESID 173 (P): CA 63.599 63.599 61.939 1.660 RESID 173 (P): CB 32.556 32.556 32.683 -0.127 RESID 174 (D): N 119.281 119.281 120.363 -1.082 RESID 174 (D): HA 3.941 3.941 4.350 -0.409 RESID 174 (D): C 175.920 175.920 177.586 -1.666 RESID 174 (D): CA 55.465 55.465 56.629 -1.164 RESID 174 (D): CB 40.391 40.391 40.346 0.045 RESID 174 (D): H 7.762 7.762 8.703 -0.941 RESID 175 (N): N 112.280 112.280 116.196 -3.916 RESID 175 (N): HA 4.434 4.434 4.536 -0.102 RESID 175 (N): C 176.651 176.651 175.846 0.805 RESID 175 (N): CA 53.285 53.285 54.966 -1.681 RESID 175 (N): CB 36.894 36.894 38.465 -1.571 RESID 175 (N): H 7.679 7.679 8.555 -0.876 RESID 176 (L): N 125.607 125.607 121.092 4.515 RESID 176 (L): HA 4.540 4.540 4.884 -0.344 RESID 176 (L): C 176.867 176.867 176.493 0.374 RESID 176 (L): CA 52.495 52.495 53.468 -0.973 RESID 176 (L): CB 38.112 38.112 40.027 -1.915 RESID 176 (L): H 7.607 7.607 7.523 0.084 RESID 177 (T): N 110.739 110.739 117.446 -6.707 RESID 177 (T): HA 3.445 3.445 3.949 -0.504 RESID 177 (T): C 176.685 176.685 175.827 0.858 RESID 177 (T): CA 65.191 65.191 66.210 -1.018 RESID 177 (T): CB 68.505 68.505 68.809 -0.305 RESID 177 (T): H 7.488 7.488 8.342 -0.854 RESID 178 (H): N 122.244 122.244 121.984 0.260 RESID 178 (H): HA 4.171 4.171 4.197 -0.026 RESID 178 (H): C 178.859 178.859 176.717 2.142 RESID 178 (H): CA 59.568 59.568 59.740 -0.172 RESID 178 (H): CB 28.247 28.247 29.334 -1.087 RESID 178 (H): H 9.053 9.053 8.434 0.619 RESID 179 (V): N 123.441 123.441 117.710 5.731 RESID 179 (V): HA 3.423 3.423 3.247 0.176 RESID 179 (V): C 176.945 176.945 177.516 -0.571 RESID 179 (V): CA 66.972 66.972 64.707 2.265 RESID 179 (V): CB 31.530 31.530 31.086 0.444 RESID 179 (V): H 8.326 8.326 7.242 1.084 RESID 180 (L): N 118.738 118.738 122.344 -3.606 RESID 180 (L): HA 3.832 3.832 3.874 -0.042 RESID 180 (L): C 179.703 179.703 178.177 1.526 RESID 180 (L): CA 58.392 58.392 58.576 -0.184 RESID 180 (L): CB 40.831 40.831 41.754 -0.923 RESID 180 (L): H 8.101 8.101 7.447 0.654 RESID 181 (N): N 118.392 118.392 117.281 1.111 RESID 181 (N): HA 4.211 4.211 4.354 -0.143 RESID 181 (N): C 176.060 176.060 177.797 -1.737 RESID 181 (N): CA 56.132 56.132 56.249 -0.117 RESID 181 (N): CB 38.629 38.629 38.391 0.239 RESID 181 (N): H 7.792 7.792 7.876 -0.084 RESID 182 (Y): N 123.053 123.053 122.568 0.485 RESID 182 (Y): HA 4.108 4.108 4.158 -0.050 RESID 182 (Y): C 176.505 176.505 177.695 -1.190 RESID 182 (Y): CA 60.637 60.637 61.934 -1.297 RESID 182 (Y): CB 40.559 40.559 38.713 1.846 RESID 182 (Y): H 7.791 7.791 8.255 -0.464 RESID 183 (I): N 115.660 115.660 118.424 -2.764 RESID 183 (I): HA 4.360 4.360 3.632 0.728 RESID 183 (I): C 178.560 178.560 177.953 0.607 RESID 183 (I): CA 65.564 65.564 63.540 2.024 RESID 183 (I): CB 37.001 37.001 36.879 0.122 RESID 183 (I): H 8.047 8.047 8.370 -0.323 RESID 184 (K): N 118.817 118.817 121.198 -2.381 RESID 184 (K): HA 3.193 3.193 3.947 -0.754 RESID 184 (K): C 179.627 179.627 179.209 0.418 RESID 184 (K): CA 59.318 59.318 59.979 -0.661 RESID 184 (K): CB 31.946 31.946 32.379 -0.433 RESID 184 (K): H 7.138 7.138 7.600 -0.462 RESID 185 (L): N 119.945 119.945 118.999 0.946 RESID 185 (L): HA 4.546 4.546 4.064 0.482 RESID 185 (L): C 179.984 179.984 179.256 0.728 RESID 185 (L): CA 57.394 57.394 57.447 -0.052 RESID 185 (L): CB 42.484 42.484 42.081 0.403 RESID 185 (L): H 7.714 7.714 7.672 0.042 RESID 186 (L): N 119.830 119.830 120.704 -0.874 RESID 186 (L): HA 3.676 3.676 3.449 0.227 RESID 186 (L): C 173.819 173.819 178.824 -5.005 RESID 186 (L): CA 57.337 57.337 57.323 0.014 RESID 186 (L): CB 42.114 42.114 41.635 0.479 RESID 186 (L): H 8.136 8.136 7.895 0.241 RESID 187 (F): N 114.822 114.822 119.038 -4.216 RESID 187 (F): HA 3.792 3.792 4.201 -0.409 RESID 187 (F): C 176.955 176.955 175.441 1.514 RESID 187 (F): CA 55.108 55.108 60.436 -5.328 RESID 187 (F): CB 35.306 35.306 39.799 -4.493 RESID 187 (F): H 8.383 8.383 7.782 0.601 RESID 188 (S): N 110.000 110.000 111.392 -1.392 RESID 188 (S): HA 4.315 4.315 4.482 -0.167 RESID 188 (S): C 174.521 174.521 173.627 0.894 RESID 188 (S): CA 58.577 58.577 56.949 1.628 RESID 188 (S): CB 64.097 64.097 62.879 1.218 RESID 188 (S): H 7.224 7.224 7.630 -0.406 RESID 189 (R): N 122.611 122.611 122.916 -0.305 RESID 189 (R): HA 4.161 4.161 4.521 -0.360 RESID 189 (R): C 174.047 174.047 176.817 -2.770 RESID 189 (R): CA 57.181 57.181 55.302 1.879 RESID 189 (R): CB 31.192 31.192 31.382 -0.190 RESID 189 (R): H 7.250 7.250 7.693 -0.443 RESID 190 (E): N 125.134 125.134 123.743 1.391 RESID 190 (E): HA 3.858 3.858 4.010 -0.152 RESID 190 (E): C 178.013 178.013 178.622 -0.609 RESID 190 (E): CA 59.803 59.803 60.569 -0.766 RESID 190 (E): CB 29.301 29.301 29.346 -0.045 RESID 190 (E): H 9.003 9.003 9.012 -0.009 RESID 191 (S): N 112.425 112.425 113.587 -1.162 RESID 191 (S): HA 3.728 3.728 4.199 -0.471 RESID 191 (S): C 175.915 175.915 176.273 -0.358 RESID 191 (S): CA 60.694 60.694 61.735 -1.041 RESID 191 (S): H 8.447 8.447 8.596 -0.149 RESID 192 (F): N 126.030 126.030 120.653 5.377 RESID 192 (F): HA 3.455 3.455 4.360 -0.905 RESID 192 (F): C 176.537 176.537 177.826 -1.289 RESID 192 (F): CA 62.399 62.399 60.511 1.888 RESID 192 (F): CB 40.570 40.570 38.672 1.898 RESID 192 (F): H 6.843 6.843 7.764 -0.921 RESID 193 (K): N 118.657 118.657 119.718 -1.061 RESID 193 (K): HA 3.584 3.584 3.836 -0.252 RESID 193 (K): C 179.194 179.194 178.910 0.284 RESID 193 (K): CA 60.325 60.325 59.099 1.226 RESID 193 (K): CB 32.268 32.268 32.234 0.034 RESID 193 (K): H 8.176 8.176 7.966 0.210 RESID 194 (K): N 113.957 113.957 117.222 -3.265 RESID 194 (K): HA 3.999 3.999 4.184 -0.185 RESID 194 (K): C 177.508 177.508 178.136 -0.628 RESID 194 (K): CA 58.029 58.029 58.606 -0.577 RESID 194 (K): CB 33.705 33.705 32.920 0.785 RESID 194 (K): H 7.980 7.980 7.649 0.331 RESID 195 (T): N 105.020 105.020 108.372 -3.352 RESID 195 (T): HA 4.135 4.135 4.435 -0.300 RESID 195 (T): C 172.172 172.172 175.057 -2.885 RESID 195 (T): CA 60.781 60.781 61.441 -0.660 RESID 195 (T): CB 70.416 70.416 69.813 0.603 RESID 195 (T): H 6.915 6.915 7.458 -0.543 RESID 196 (R): N 120.967 120.967 121.394 -0.427 RESID 196 (R): HA 3.633 3.633 4.097 -0.464 RESID 196 (R): C 174.829 174.829 175.964 -1.135 RESID 196 (R): CA 54.929 54.929 56.260 -1.331 RESID 196 (R): CB 29.579 29.579 30.490 -0.911 RESID 196 (R): H 6.840 6.840 7.337 -0.497 RESID 197 (A): N 125.988 125.988 124.523 1.465 RESID 197 (A): HA 3.620 3.620 4.349 -0.729 RESID 197 (A): C 176.655 176.655 177.037 -0.382 RESID 197 (A): CA 49.903 49.903 51.853 -1.950 RESID 197 (A): CB 19.320 19.320 20.302 -0.983 RESID 197 (A): H 8.141 8.141 8.684 -0.543 RESID 198 (A): N 125.248 125.248 121.863 3.385 RESID 198 (A): HA 4.036 4.036 4.364 -0.328 RESID 198 (A): C 178.829 178.829 178.195 0.634 RESID 198 (A): CA 52.408 52.408 52.039 0.369 RESID 198 (A): CB 18.181 18.181 19.399 -1.218 RESID 198 (A): H 9.117 9.117 8.269 0.848 RESID 199 (E): N 125.038 125.038 125.190 -0.152 RESID 199 (E): HA 4.177 4.177 3.868 0.309 RESID 199 (E): C 178.385 178.385 178.732 -0.347 RESID 199 (E): CA 62.031 62.031 59.998 2.033 RESID 199 (E): CB 28.399 28.399 29.539 -1.140 RESID 199 (E): H 9.882 9.882 9.039 0.843 RESID 200 (E): N 114.747 114.747 118.401 -3.654 RESID 200 (E): HA 3.769 3.769 3.842 -0.073 RESID 200 (E): C 178.560 178.560 178.391 0.169 RESID 200 (E): CA 58.987 58.987 59.067 -0.080 RESID 200 (E): CB 28.130 28.130 29.074 -0.944 RESID 200 (E): H 9.287 9.287 8.798 0.489 RESID 201 (H): N 121.036 121.036 115.247 5.789 RESID 201 (H): HA 4.659 4.659 4.610 0.049 RESID 201 (H): C 178.727 178.727 176.886 1.841 RESID 201 (H): CA 57.886 57.886 56.771 1.115 RESID 201 (H): CB 30.554 30.554 29.929 0.625 RESID 201 (H): H 7.402 7.402 7.533 -0.131 RESID 202 (V): N 124.600 124.600 120.923 3.677 RESID 202 (V): HA 3.822 3.822 3.663 0.159 RESID 202 (V): CA 66.065 66.065 66.225 -0.160 RESID 202 (V): CB 31.630 31.630 32.037 -0.407 RESID 202 (V): H 7.602 7.602 7.292 0.310 RESID 203 (I): N 118.818 118.818 119.828 -1.010 RESID 203 (I): HA 4.718 4.718 3.683 1.035 RESID 203 (I): C 178.344 178.344 177.547 0.797 RESID 203 (I): CA 66.169 66.169 65.802 0.367 RESID 203 (I): CB 32.556 32.556 37.736 -5.180 RESID 203 (I): H 8.037 8.037 7.670 0.367 RESID 204 (A): N 119.499 119.499 121.107 -1.608 RESID 204 (A): HA 3.949 3.949 4.179 -0.230 RESID 204 (A): C 180.157 180.157 178.828 1.329 RESID 204 (A): CA 54.811 54.811 54.179 0.632 RESID 204 (A): CB 18.505 18.505 18.037 0.468 RESID 204 (A): H 7.783 7.783 7.988 -0.205 RESID 205 (G): N 103.052 103.052 105.879 -2.827 RESID 205 (G): C 176.036 176.036 174.652 1.384 RESID 205 (G): CA 46.224 46.224 44.844 1.380 RESID 205 (G): H 7.631 7.631 7.753 -0.122 RESID 206 (W): N 118.700 118.700 120.584 -1.884 RESID 206 (W): HA 4.512 4.512 4.769 -0.257 RESID 206 (W): CA 58.953 58.953 58.091 0.862 RESID 206 (W): H 7.606 7.606 7.400 0.206 RESID 208 (P): C 175.934 175.934 178.372 -2.438 RESID 208 (P): CA 64.682 64.682 64.634 0.048 RESID 208 (P): CB 32.811 32.811 31.204 1.607 RESID 209 (K): N 115.918 115.918 117.890 -1.972 RESID 209 (K): HA 4.519 4.519 4.225 0.294 RESID 209 (K): H 7.627 7.627 7.642 -0.015 RESID 210 (V): HA 3.551 3.551 3.945 -0.394 RESID 210 (V): C 179.017 179.017 177.168 1.849 RESID 211 (N): N 115.675 115.675 117.151 -1.476 RESID 211 (N): C 174.428 174.428 174.890 -0.462 RESID 211 (N): CA 52.521 52.521 54.913 -2.392 RESID 211 (N): CB 38.698 38.698 39.641 -0.943 RESID 211 (N): H 8.301 8.301 8.095 0.206 N HA C CA CB H RESID 3 (L): 6.328 -0.469 1.200 0.711 -2.826 -0.272 RESID 4 (E): 4.762 0.370 -0.481 -0.573 -0.851 -0.411 RESID 5 (I): -1.272 1.114 -1.676 -2.100 3.364 0.349 RESID 6 (C): -3.876 0.655 -1.625 -0.525 3.516 -0.078 RESID 7 (V): -5.645 0.957 -1.502 -3.275 2.413 1.135 RESID 8 (K): -1.929 -0.218 -0.233 0.985 0.370 -1.411 RESID 9 (A): 2.901 0.005 -0.996 -0.915 0.400 0.268 RESID 10 (A): 2.163 -0.363 -1.876 0.709 -2.752 0.224 RESID 11 (V): 1.748 0.387 -0.084 0.940 -0.400 0.202 RESID 12 (G): 1.565 ----- 0.347 0.069 ----- 0.312 RESID 13 (A): -0.194 0.054 ----- 0.387 ----- 0.048 RESID 14 (P): ----- -0.261 -0.295 1.303 1.710 ----- RESID 15 (N): -7.422 -0.087 -0.368 -1.254 -3.151 -0.331 RESID 16 (I): 3.939 -0.260 0.140 -1.450 -1.837 0.763 RESID 17 (L): 6.203 -1.033 -0.758 2.143 -0.531 -0.180 RESID 18 (G): 5.236 ----- -1.012 1.341 ----- -0.365 RESID 19 (D): -8.777 -0.220 -0.141 -1.210 3.396 -0.141 RESID 20 (C): 0.991 -0.438 ----- 2.348 ----- -0.048 RESID 21 (P): ----- -0.275 0.839 -0.861 0.225 ----- RESID 22 (F): 18.229 -0.297 1.319 2.127 0.923 2.066 RESID 23 (C): 6.331 1.154 0.927 2.210 2.161 2.469 RESID 24 (Q): 0.857 0.648 1.219 1.861 ----- 0.571 RESID 25 (R): -0.551 0.275 -2.465 ----- ----- -0.427 RESID 26 (V): 3.450 -0.367 -0.634 ----- ----- -0.171 RESID 27 (L): -1.549 -0.063 -0.390 ----- ----- 0.942 RESID 28 (L): -0.372 -0.118 -0.975 ----- ----- 1.174 RESID 29 (S): -0.714 -0.466 -1.852 ----- ----- -0.205 RESID 30 (L): -2.353 -1.102 0.075 ----- ----- -0.092 RESID 31 (E): -2.411 0.718 3.522 0.151 -0.098 0.556 RESID 32 (E): -0.197 -0.189 -0.429 -0.097 -1.206 1.038 RESID 33 (K): -2.429 -0.156 -1.967 -0.636 1.053 -0.105 RESID 34 (K): 0.349 -0.236 -0.710 -0.162 -0.984 -0.059 RESID 35 (I): 7.611 -0.321 ----- 0.707 ----- 0.438 RESID 36 (P): ----- -0.890 0.822 -0.316 1.173 ----- RESID 37 (Y): -3.791 0.050 -0.962 0.101 0.871 0.061 RESID 38 (K): 1.113 -0.176 -0.149 -0.068 -0.268 -0.560 RESID 39 (S): 4.509 0.264 0.030 -0.509 ----- 0.122 RESID 40 (H): -3.675 0.014 3.249 -0.537 1.137 0.553 RESID 41 (L): -0.988 -0.350 -0.988 -1.010 -0.932 0.266 RESID 42 (I): 0.478 -0.157 -0.311 -3.082 0.891 0.378 RESID 43 (N): 0.465 0.091 1.220 -1.318 -0.071 0.182 RESID 44 (L): 7.820 -0.271 1.737 1.473 0.537 0.390 RESID 45 (G): 0.781 ----- 0.255 0.421 ----- 0.188 RESID 46 (D): 0.871 -0.020 -2.373 -1.323 -2.205 -0.912 RESID 47 (K): 1.719 -0.604 ----- 0.539 ----- 0.150 RESID 48 (P): ----- 0.010 -0.212 -1.243 0.057 ----- RESID 49 (Q): 6.243 -0.435 -0.368 0.425 -0.524 0.132 RESID 50 (W): -7.010 -0.021 ----- -2.192 -1.899 -0.289 RESID 51 (F): 7.213 -0.904 -2.047 -2.439 -1.008 -2.140 RESID 52 (L): 1.985 -0.542 0.578 -1.090 -0.858 -0.613 RESID 53 (E): -3.159 -0.292 -0.527 -0.229 -0.532 -0.318 RESID 54 (I): -1.451 -0.039 -0.063 -6.445 2.603 -0.627 RESID 55 (S): -3.752 -0.184 ----- -2.609 ----- -0.347 RESID 56 (P): ----- -0.209 1.071 0.644 -0.137 ----- RESID 57 (E): -2.172 -0.273 0.201 -0.246 -0.498 -0.024 RESID 58 (G): 2.383 ----- -0.629 0.199 ----- 0.434 RESID 59 (K): 0.755 -0.283 0.930 0.912 1.430 -1.027 RESID 60 (V): -12.129 -0.164 ----- -1.015 ----- 0.617 RESID 61 (P): ----- 0.450 -0.336 -0.992 ----- ----- RESID 62 (V): -3.608 0.013 -0.651 -2.849 3.272 -0.683 RESID 63 (V): 10.386 0.597 -1.796 -2.232 2.725 0.303 RESID 64 (K): 7.927 -1.357 0.066 -1.263 -5.087 0.254 RESID 65 (I): 8.648 -0.647 -0.671 -0.619 -5.094 -0.075 RESID 66 (D): 2.576 ----- -1.079 0.053 0.232 -0.044 RESID 67 (D): 1.191 -0.047 -0.446 -0.086 0.808 -0.145 RESID 68 (K): 2.492 0.916 0.027 0.325 0.117 -0.023 RESID 69 (W): 2.926 -0.499 0.282 0.917 -1.432 0.719 RESID 70 (V): 3.841 -0.180 -0.740 0.916 -0.940 1.125 RESID 71 (A): 0.131 0.468 1.317 -1.384 1.324 -0.024 RESID 72 (D): -10.225 -0.699 0.760 2.536 -2.079 0.010 RESID 73 (S): 3.802 0.641 -1.453 2.278 -33.226 0.751 RESID 74 (D): -0.509 -0.338 0.517 0.898 -0.205 0.112 RESID 75 (V): 2.920 -0.203 1.938 -0.373 -2.777 -0.108 RESID 76 (I): 4.701 -0.868 1.236 1.877 1.078 0.836 RESID 77 (V): -5.030 -0.470 3.260 5.394 -2.573 0.592 RESID 78 (G): 0.814 ----- 1.307 1.071 ----- -0.117 RESID 79 (I): -0.224 0.053 1.082 0.300 ----- 0.338 RESID 80 (L): -2.316 -0.293 -0.103 -0.940 -0.243 0.774 RESID 81 (E): 0.389 -0.466 -1.986 -0.595 0.689 -0.407 RESID 82 (E): -2.008 -0.250 1.671 0.146 0.197 -0.304 RESID 83 (K): -1.425 -0.444 0.590 2.247 1.172 0.806 RESID 84 (N): -4.923 0.356 ----- -1.137 ----- 0.231 RESID 85 (P): ----- 0.121 ----- ----- ----- ----- RESID 88 (P): ----- -0.223 1.380 0.406 0.407 ----- RESID 89 (L): -4.511 -0.096 0.363 -0.752 3.083 1.727 RESID 90 (A): -2.496 -0.749 1.114 2.568 -0.657 -0.853 RESID 91 (T): 4.468 -0.348 ----- 2.151 ----- 0.846 RESID 92 (P): ----- 0.313 ----- ----- ----- ----- RESID 93 (P): ----- -0.522 0.312 3.094 -0.762 ----- RESID 94 (E): -0.919 -0.012 -1.458 -0.908 -1.210 0.941 RESID 95 (F): 1.117 0.545 -2.217 -5.590 2.195 0.163 RESID 96 (A): -1.190 -0.369 -0.534 0.392 0.274 -1.048 RESID 97 (S): -5.208 0.184 -1.664 -3.670 1.072 0.705 RESID 98 (V): 2.862 -0.261 -1.350 -1.510 -1.145 -0.236 RESID 99 (G): 5.967 ----- 1.324 -2.200 ----- 0.217 RESID 100 (S): 0.431 -0.535 0.619 0.959 0.621 0.012 RESID 101 (K): -0.910 0.029 0.501 -2.113 -2.058 1.555 RESID 102 (I): 1.034 0.399 -1.024 0.822 ----- 0.124 RESID 103 (F): -0.509 ----- ----- 0.172 ----- 1.172 RESID 104 (P): ----- -0.121 0.955 0.120 -0.833 ----- RESID 105 (S): -3.144 -0.110 0.703 0.003 ----- -0.471 RESID 106 (F): 8.937 -0.076 -1.950 0.403 -1.245 1.097 RESID 107 (V): 1.269 -1.398 -0.344 0.812 0.207 0.566 RESID 108 (K): -5.030 -0.256 0.889 -0.087 0.278 -0.599 RESID 109 (F): 0.811 0.419 -0.617 -2.811 0.119 -0.509 RESID 110 (L): 1.766 -1.089 -0.771 0.739 -1.315 1.081 RESID 111 (K): -3.960 -0.593 -0.233 -0.017 0.335 -0.346 RESID 112 (S): 0.034 -0.467 2.910 1.158 -1.314 -0.458 RESID 113 (K): 1.453 0.152 -0.819 -1.006 0.368 0.307 RESID 114 (D): -1.450 0.373 ----- -2.685 ----- 0.280 RESID 115 (P): ----- 0.038 1.173 0.619 2.556 ----- RESID 116 (N): -3.965 0.357 0.662 1.222 2.084 0.233 RESID 117 (D): -3.749 -0.334 ----- -2.684 ----- -0.179 RESID 118 (G): 1.224 ----- 0.907 -1.706 ----- -0.237 RESID 119 (T): -0.613 -0.199 3.126 -0.064 0.340 0.787 RESID 120 (E): 5.152 -0.986 -0.840 0.694 ----- 0.895 RESID 121 (Q): -0.265 0.151 -0.043 2.197 -1.534 -0.028 RESID 122 (A): -2.761 0.029 1.527 -0.151 -0.166 0.153 RESID 123 (L): -0.312 0.209 -0.358 0.230 -0.604 -0.092 RESID 124 (L): 0.601 -0.150 0.410 0.265 -0.044 1.164 RESID 125 (E): 1.029 -0.179 -3.142 0.503 3.609 0.516 RESID 126 (E): -1.246 0.498 1.468 0.299 -0.073 -0.644 RESID 127 (L): 1.954 -0.163 0.051 0.996 0.269 0.662 RESID 128 (K): 1.095 -0.176 1.258 0.099 -0.179 1.296 RESID 129 (A): 1.425 0.061 1.590 -0.040 -0.609 0.359 RESID 130 (L): 2.445 -0.069 -0.620 0.355 -0.981 -0.161 RESID 131 (D): 0.621 -0.309 -0.688 0.945 3.076 0.176 RESID 132 (G): -4.395 ----- 0.129 -0.323 ----- 0.239 RESID 133 (H): 2.257 -0.332 0.749 1.930 1.382 0.019 RESID 134 (L): -0.241 0.065 0.403 -0.734 1.559 0.295 RESID 135 (K): 2.381 -1.370 -1.482 0.533 0.304 -0.032 RESID 136 (V): -0.426 -0.255 -0.129 -0.884 1.711 -1.097 RESID 137 (H): -1.055 -0.289 -3.194 -1.719 -2.412 0.096 RESID 138 (G): -4.310 ----- ----- -0.009 ----- -1.253 RESID 139 (P): ----- 0.135 -1.115 2.248 2.114 ----- RESID 140 (F): 0.475 0.701 -1.542 -2.711 -0.625 0.198 RESID 141 (I): 2.740 1.700 1.113 4.126 -1.498 0.245 RESID 142 (A): -2.923 0.317 -0.949 -3.499 0.054 1.549 RESID 143 (G): 6.370 ----- -0.786 0.128 ----- -0.127 RESID 144 (E): 3.768 -0.426 0.818 1.624 -2.428 0.646 RESID 145 (K): 0.615 -0.094 0.416 -1.249 -0.153 -0.030 RESID 146 (I): 2.613 -0.747 -1.737 -0.884 0.595 -0.855 RESID 147 (T): -3.993 -0.155 -0.335 0.439 ----- 1.574 RESID 148 (A): -2.217 1.173 -0.711 -0.206 0.320 0.885 RESID 149 (V): 0.392 0.824 -0.131 0.060 -0.672 0.687 RESID 150 (D): 0.198 0.071 -0.999 0.693 ----- -0.455 RESID 151 (L): -4.771 -0.034 -2.676 -1.348 -2.765 -0.873 RESID 152 (S): -5.289 -0.218 1.817 -3.022 0.265 -0.292 RESID 153 (L): -1.507 -1.044 1.043 0.810 0.076 0.471 RESID 154 (A): -2.310 -0.178 ----- 0.304 ----- 0.243 RESID 155 (P): ----- 0.152 0.138 0.422 2.373 ----- RESID 156 (K): -3.491 -0.857 -0.399 3.795 0.419 -1.020 RESID 157 (L): -3.451 0.389 -0.526 -0.569 -0.628 0.563 RESID 158 (Y): 0.807 0.478 -1.010 -0.907 0.201 0.108 RESID 159 (H): 0.781 0.959 -1.267 4.855 3.234 0.352 RESID 160 (L): -3.557 -0.134 3.963 -0.006 0.989 -0.592 RESID 161 (E): -0.949 -0.079 1.438 0.449 -0.138 0.707 RESID 162 (V): -1.208 -0.223 1.256 -0.481 1.221 1.008 RESID 163 (A): -1.386 0.091 0.738 0.490 -1.019 1.378 RESID 164 (L): -2.623 -0.076 1.205 1.141 -2.358 -0.074 RESID 165 (G): 1.207 ----- -0.938 0.793 ----- -0.602 RESID 166 (H): -0.938 ----- -0.183 1.230 -0.986 -0.071 RESID 167 (F): -6.472 -0.508 1.057 2.357 -2.155 0.627 RESID 168 (K): -6.971 0.158 -0.187 -0.399 1.665 -0.713 RESID 169 (N): -3.410 -0.133 -0.888 0.695 -0.241 -1.393 RESID 170 (W): -7.990 0.450 ----- 2.254 ----- -0.373 RESID 171 (P): ----- 0.510 ----- ----- ----- ----- RESID 172 (I): -0.514 0.607 ----- ----- ----- -0.363 RESID 173 (P): ----- -0.396 -0.485 1.660 -0.127 ----- RESID 174 (D): -1.082 -0.409 -1.666 -1.164 0.045 -0.941 RESID 175 (N): -3.916 -0.102 0.805 -1.681 -1.571 -0.876 RESID 176 (L): 4.515 -0.344 0.374 -0.973 -1.915 0.084 RESID 177 (T): -6.707 -0.504 0.858 -1.018 -0.305 -0.854 RESID 178 (H): 0.260 -0.026 2.142 -0.172 -1.087 0.619 RESID 179 (V): 5.731 0.176 -0.571 2.265 0.444 1.084 RESID 180 (L): -3.606 -0.042 1.526 -0.184 -0.923 0.654 RESID 181 (N): 1.111 -0.143 -1.737 -0.117 0.239 -0.084 RESID 182 (Y): 0.485 -0.050 -1.190 -1.297 1.846 -0.464 RESID 183 (I): -2.764 0.728 0.607 2.024 0.122 -0.323 RESID 184 (K): -2.381 -0.754 0.418 -0.661 -0.433 -0.462 RESID 185 (L): 0.946 0.482 0.728 -0.052 0.403 0.042 RESID 186 (L): -0.874 0.227 -5.005 0.014 0.479 0.241 RESID 187 (F): -4.216 -0.409 1.514 -5.328 -4.493 0.601 RESID 188 (S): -1.392 -0.167 0.894 1.628 1.218 -0.406 RESID 189 (R): -0.305 -0.360 -2.770 1.879 -0.190 -0.443 RESID 190 (E): 1.391 -0.152 -0.609 -0.766 -0.045 -0.009 RESID 191 (S): -1.162 -0.471 -0.358 -1.041 ----- -0.149 RESID 192 (F): 5.377 -0.905 -1.289 1.888 1.898 -0.921 RESID 193 (K): -1.061 -0.252 0.284 1.226 0.034 0.210 RESID 194 (K): -3.265 -0.185 -0.628 -0.577 0.785 0.331 RESID 195 (T): -3.352 -0.300 -2.885 -0.660 0.603 -0.543 RESID 196 (R): -0.427 -0.464 -1.135 -1.331 -0.911 -0.497 RESID 197 (A): 1.465 -0.729 -0.382 -1.950 -0.983 -0.543 RESID 198 (A): 3.385 -0.328 0.634 0.369 -1.218 0.848 RESID 199 (E): -0.152 0.309 -0.347 2.033 -1.140 0.843 RESID 200 (E): -3.654 -0.073 0.169 -0.080 -0.944 0.489 RESID 201 (H): 5.789 0.049 1.841 1.115 0.625 -0.131 RESID 202 (V): 3.677 0.159 ----- -0.160 -0.407 0.310 RESID 203 (I): -1.010 1.035 0.797 0.367 -5.180 0.367 RESID 204 (A): -1.608 -0.230 1.329 0.632 0.468 -0.205 RESID 205 (G): -2.827 ----- 1.384 1.380 ----- -0.122 RESID 206 (W): -1.884 -0.257 ----- 0.862 ----- 0.206 RESID 208 (P): ----- ----- -2.438 0.048 1.607 ----- RESID 209 (K): -1.972 0.294 ----- ----- ----- -0.015 RESID 210 (V): ----- -0.394 1.849 ----- ----- ----- RESID 211 (N): -1.476 ----- -0.462 -2.392 -0.943 0.206 DATA CS_STAT_INFO N RMS: 3.894 ppm Count: 188 Average Difference: 0.062 +/- 3.904 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 212 Average Difference: 0.072 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 1.346 ppm Count: 185 Average Difference: 0.069 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 195 Average Difference: 0.027 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 3.114 ppm Count: 159 Average Difference: 0.297 +/- 3.110 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 188 Average Difference: -0.116 +/- 0.666 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.912 -1.064 RESID 2 (A): C 173.222 173.222 175.207 -1.985 RESID 2 (A): CA 51.367 51.367 51.443 -0.076 RESID 2 (A): CB 17.444 17.444 21.556 -4.112 RESID 3 (L): N 122.319 122.319 116.361 5.958 RESID 3 (L): HA 4.444 4.444 5.265 -0.821 RESID 3 (L): C 175.857 175.857 174.831 1.026 RESID 3 (L): CA 55.803 55.803 54.816 0.987 RESID 3 (L): CB 42.463 42.463 45.030 -2.567 RESID 3 (L): H 8.213 8.213 8.581 -0.368 RESID 4 (E): N 122.191 122.191 118.234 3.957 RESID 4 (E): HA 5.388 5.388 5.279 0.109 RESID 4 (E): C 174.434 174.434 175.474 -1.040 RESID 4 (E): CA 54.926 54.926 55.192 -0.266 RESID 4 (E): CB 33.875 33.875 33.551 0.324 RESID 4 (E): H 7.559 7.559 8.372 -0.813 RESID 5 (I): N 118.743 118.743 123.716 -4.973 RESID 5 (I): HA 5.698 5.698 4.330 1.368 RESID 5 (I): C 173.632 173.632 174.734 -1.102 RESID 5 (I): CA 57.956 57.956 60.718 -2.762 RESID 5 (I): CB 42.474 42.474 40.154 2.320 RESID 5 (I): H 8.926 8.926 8.720 0.206 RESID 6 (C): N 124.294 124.294 127.385 -3.091 RESID 6 (C): HA 5.635 5.635 5.430 0.205 RESID 6 (C): C 174.149 174.149 173.885 0.264 RESID 6 (C): CA 57.738 57.738 57.689 0.049 RESID 6 (C): CB 29.415 29.415 28.854 0.561 RESID 6 (C): H 9.212 9.212 8.414 0.798 RESID 7 (V): N 112.896 112.896 120.727 -7.831 RESID 7 (V): HA 5.021 5.021 4.647 0.374 RESID 7 (V): C 172.892 172.892 174.110 -1.218 RESID 7 (V): CA 58.150 58.150 58.652 -0.502 RESID 7 (V): CB 35.177 35.177 35.542 -0.365 RESID 7 (V): H 8.603 8.603 8.412 0.191 RESID 8 (K): N 122.147 122.147 122.327 -0.180 RESID 8 (K): HA 4.180 4.180 4.237 -0.057 RESID 8 (K): C 176.317 176.317 176.453 -0.136 RESID 8 (K): CA 57.123 57.123 57.246 -0.123 RESID 8 (K): CB 33.884 33.884 33.015 0.869 RESID 8 (K): H 7.056 7.056 8.570 -1.514 RESID 9 (A): N 131.173 131.173 128.193 2.980 RESID 9 (A): HA 4.375 4.375 4.417 -0.042 RESID 9 (A): C 176.185 176.185 177.424 -1.239 RESID 9 (A): CA 50.563 50.563 51.143 -0.580 RESID 9 (A): CB 19.909 19.909 19.757 0.152 RESID 9 (A): H 8.522 8.522 8.217 0.305 RESID 10 (A): N 123.972 123.972 122.143 1.829 RESID 10 (A): HA 3.816 3.816 4.195 -0.379 RESID 10 (A): C 175.228 175.228 176.836 -1.608 RESID 10 (A): CA 52.434 52.434 51.972 0.462 RESID 10 (A): CB 16.315 16.315 18.952 -2.637 RESID 10 (A): H 8.300 8.300 7.817 0.483 RESID 11 (V): N 126.998 126.998 122.870 4.128 RESID 11 (V): HA 4.015 4.015 3.912 0.103 RESID 11 (V): C 176.595 176.595 177.879 -1.284 RESID 11 (V): CA 65.137 65.137 63.930 1.207 RESID 11 (V): CB 30.902 30.902 32.116 -1.214 RESID 11 (V): H 8.891 8.891 8.518 0.373 RESID 12 (G): N 115.319 115.319 115.694 -0.375 RESID 12 (G): C 173.856 173.856 173.842 0.014 RESID 12 (G): CA 44.932 44.932 45.616 -0.684 RESID 12 (G): H 8.724 8.724 8.898 -0.174 RESID 13 (A): N 122.777 122.777 123.494 -0.717 RESID 13 (A): HA 4.606 4.606 4.570 0.036 RESID 13 (A): CA 50.275 50.275 50.171 0.104 RESID 13 (A): H 7.484 7.484 7.419 0.065 RESID 14 (P): HA 4.210 4.210 4.555 -0.345 RESID 14 (P): C 175.142 175.142 175.341 -0.199 RESID 14 (P): CA 64.241 64.241 62.873 1.368 RESID 14 (P): CB 32.002 32.002 30.676 1.326 RESID 15 (N): N 113.015 113.015 120.826 -7.811 RESID 15 (N): HA 4.669 4.669 4.739 -0.070 RESID 15 (N): C 173.734 173.734 175.110 -1.376 RESID 15 (N): CA 52.463 52.463 53.385 -0.922 RESID 15 (N): CB 38.029 38.029 40.958 -2.929 RESID 15 (N): H 8.118 8.118 8.237 -0.119 RESID 16 (I): N 123.096 123.096 120.251 2.845 RESID 16 (I): HA 4.120 4.120 4.182 -0.062 RESID 16 (I): C 173.791 173.791 175.234 -1.443 RESID 16 (I): CA 59.097 59.097 60.163 -1.066 RESID 16 (I): CB 39.026 39.026 39.370 -0.344 RESID 16 (I): H 8.103 8.103 7.782 0.321 RESID 17 (L): N 127.361 127.361 122.083 5.278 RESID 17 (L): HA 3.671 3.671 4.207 -0.536 RESID 17 (L): C 174.960 174.960 177.375 -2.415 RESID 17 (L): CA 57.165 57.165 55.597 1.568 RESID 17 (L): CB 42.017 42.017 42.194 -0.177 RESID 17 (L): H 8.164 8.164 8.446 -0.282 RESID 18 (G): N 111.499 111.499 108.502 2.997 RESID 18 (G): C 171.844 171.844 173.152 -1.308 RESID 18 (G): CA 44.740 44.740 43.256 1.484 RESID 18 (G): H 7.777 7.777 7.963 -0.186 RESID 19 (D): N 111.392 111.392 119.843 -8.451 RESID 19 (D): HA 4.434 4.434 4.739 -0.305 RESID 19 (D): C 175.221 175.221 175.258 -0.037 RESID 19 (D): CA 53.177 53.177 53.855 -0.678 RESID 19 (D): CB 43.313 43.313 39.994 3.319 RESID 19 (D): H 8.337 8.337 8.668 -0.331 RESID 20 (C): N 125.162 125.162 123.018 2.144 RESID 20 (C): HA 4.515 4.515 5.048 -0.533 RESID 20 (C): CA 58.197 58.197 55.538 2.659 RESID 20 (C): H 7.851 7.851 7.868 -0.017 RESID 21 (P): HA 4.025 4.025 3.909 0.116 RESID 21 (P): C 178.610 178.610 177.050 1.560 RESID 21 (P): CA 64.429 64.429 64.718 -0.289 RESID 21 (P): CB 31.806 31.806 31.625 0.180 RESID 22 (F): N 130.369 130.369 112.658 17.711 RESID 22 (F): HA 4.170 4.170 4.541 -0.371 RESID 22 (F): C 178.858 178.858 177.048 1.810 RESID 22 (F): CA 61.118 61.118 58.154 2.964 RESID 22 (F): CB 37.816 37.816 37.024 0.792 RESID 22 (F): H 9.171 9.171 6.824 2.347 RESID 23 (C): N 126.329 126.329 119.631 6.698 RESID 23 (C): HA 5.487 5.487 4.147 1.340 RESID 23 (C): C 177.495 177.495 176.564 0.931 RESID 23 (C): CA 64.160 64.160 62.513 1.647 RESID 23 (C): CB 29.302 29.302 26.912 2.390 RESID 23 (C): H 10.200 10.200 7.819 2.381 RESID 24 (Q): N 119.585 119.585 117.085 2.500 RESID 24 (Q): HA 4.694 4.694 4.217 0.477 RESID 24 (Q): C 180.149 180.149 178.323 1.826 RESID 24 (Q): CA 59.793 59.793 57.732 2.061 RESID 24 (Q): H 8.490 8.490 8.539 -0.049 RESID 25 (R): N 118.568 118.568 120.726 -2.158 RESID 25 (R): HA 4.289 4.289 4.127 0.162 RESID 25 (R): C 176.331 176.331 178.361 -2.030 RESID 25 (R): H 7.476 7.476 7.685 -0.209 RESID 26 (V): N 118.806 118.806 119.082 -0.276 RESID 26 (V): HA 3.658 3.658 3.893 -0.235 RESID 26 (V): C 176.818 176.818 177.582 -0.764 RESID 26 (V): H 7.165 7.165 7.265 -0.100 RESID 27 (L): N 119.846 119.846 120.584 -0.738 RESID 27 (L): HA 3.688 3.688 3.890 -0.202 RESID 27 (L): C 178.651 178.651 179.150 -0.499 RESID 27 (L): H 8.147 8.147 7.278 0.869 RESID 28 (L): N 117.145 117.145 120.267 -3.122 RESID 28 (L): HA 3.681 3.681 4.084 -0.403 RESID 28 (L): C 178.526 178.526 178.570 -0.044 RESID 28 (L): H 9.178 9.178 8.099 1.079 RESID 29 (S): N 114.735 114.735 114.696 0.039 RESID 29 (S): HA 3.757 3.757 4.111 -0.354 RESID 29 (S): C 174.586 174.586 176.663 -2.077 RESID 29 (S): H 7.258 7.258 7.539 -0.281 RESID 30 (L): N 120.722 120.722 121.831 -1.109 RESID 30 (L): HA 3.102 3.102 4.117 -1.015 RESID 30 (L): C 179.040 179.040 178.468 0.572 RESID 30 (L): H 7.821 7.821 7.500 0.321 RESID 31 (E): N 115.934 115.934 119.259 -3.325 RESID 31 (E): HA 4.937 4.937 4.135 0.802 RESID 31 (E): C 181.549 181.549 178.865 2.684 RESID 31 (E): CA 58.679 58.679 58.935 -0.256 RESID 31 (E): CB 29.437 29.437 29.362 0.075 RESID 31 (E): H 8.321 8.321 8.121 0.200 RESID 32 (E): N 118.896 118.896 118.461 0.435 RESID 32 (E): HA 3.933 3.933 4.154 -0.221 RESID 32 (E): C 178.135 178.135 177.960 0.175 RESID 32 (E): CA 58.963 58.963 58.392 0.572 RESID 32 (E): CB 28.669 28.669 29.590 -0.921 RESID 32 (E): H 8.709 8.709 7.760 0.950 RESID 33 (K): N 114.721 114.721 115.952 -1.231 RESID 33 (K): HA 4.072 4.072 4.330 -0.258 RESID 33 (K): C 174.459 174.459 176.081 -1.622 RESID 33 (K): CA 56.231 56.231 56.297 -0.066 RESID 33 (K): CB 33.877 33.877 33.382 0.495 RESID 33 (K): H 7.491 7.491 7.485 0.006 RESID 34 (K): N 116.758 116.758 117.031 -0.273 RESID 34 (K): HA 3.776 3.776 4.001 -0.225 RESID 34 (K): C 175.711 175.711 176.206 -0.495 RESID 34 (K): CA 56.894 56.894 57.123 -0.229 RESID 34 (K): CB 28.836 28.836 29.963 -1.127 RESID 34 (K): H 7.663 7.663 7.989 -0.326 RESID 35 (I): N 122.098 122.098 120.598 1.500 RESID 35 (I): HA 4.304 4.304 4.283 0.021 RESID 35 (I): CA 58.622 58.622 57.370 1.252 RESID 35 (I): H 8.080 8.080 8.072 0.008 RESID 36 (P): HA 3.630 3.630 4.410 -0.780 RESID 36 (P): C 176.140 176.140 175.411 0.729 RESID 36 (P): CA 62.719 62.719 62.524 0.195 RESID 36 (P): CB 32.369 32.369 32.501 -0.132 RESID 37 (Y): N 116.131 116.131 116.494 -0.363 RESID 37 (Y): HA 5.330 5.330 5.122 0.208 RESID 37 (Y): C 173.387 173.387 174.846 -1.459 RESID 37 (Y): CA 55.470 55.470 55.670 -0.200 RESID 37 (Y): CB 41.591 41.591 40.846 0.745 RESID 37 (Y): H 7.800 7.800 7.754 0.046 RESID 38 (K): N 121.946 121.946 123.391 -1.445 RESID 38 (K): HA 4.431 4.431 4.570 -0.139 RESID 38 (K): C 174.738 174.738 175.772 -1.034 RESID 38 (K): CA 54.361 54.361 55.449 -1.088 RESID 38 (K): CB 34.923 34.923 33.384 1.539 RESID 38 (K): H 8.503 8.503 8.441 0.062 RESID 39 (S): N 120.077 120.077 119.990 0.087 RESID 39 (S): HA 5.385 5.385 5.003 0.382 RESID 39 (S): C 173.918 173.918 174.078 -0.160 RESID 39 (S): CA 56.397 56.397 57.358 -0.960 RESID 39 (S): H 8.582 8.582 8.765 -0.183 RESID 40 (H): N 122.433 122.433 127.365 -4.932 RESID 40 (H): HA 4.869 4.869 4.883 -0.014 RESID 40 (H): C 177.411 177.411 173.653 3.758 RESID 40 (H): CA 54.135 54.135 55.085 -0.950 RESID 40 (H): CB 31.834 31.834 32.806 -0.972 RESID 40 (H): H 9.181 9.181 9.051 0.130 RESID 41 (L): N 124.941 124.941 124.046 0.895 RESID 41 (L): HA 4.212 4.212 4.890 -0.678 RESID 41 (L): C 176.019 176.019 176.767 -0.748 RESID 41 (L): CA 54.091 54.091 53.640 0.451 RESID 41 (L): CB 41.484 41.484 43.202 -1.718 RESID 41 (L): H 8.962 8.962 8.726 0.236 RESID 42 (I): N 125.196 125.196 126.071 -0.875 RESID 42 (I): HA 3.872 3.872 3.888 -0.016 RESID 42 (I): C 174.635 174.635 175.452 -0.817 RESID 42 (I): CA 57.216 57.216 60.799 -3.583 RESID 42 (I): CB 39.117 39.117 37.609 1.508 RESID 42 (I): H 9.004 9.004 8.913 0.091 RESID 43 (N): N 127.683 127.683 128.010 -0.327 RESID 43 (N): HA 4.656 4.656 4.612 0.044 RESID 43 (N): C 176.253 176.253 174.847 1.406 RESID 43 (N): CA 50.962 50.962 52.902 -1.940 RESID 43 (N): CB 36.858 36.858 36.789 0.069 RESID 43 (N): H 8.886 8.886 8.545 0.341 RESID 44 (L): N 125.852 125.852 118.790 7.062 RESID 44 (L): HA 3.699 3.699 4.002 -0.303 RESID 44 (L): C 177.784 177.784 176.289 1.495 RESID 44 (L): CA 56.673 56.673 55.599 1.074 RESID 44 (L): CB 40.064 40.064 39.375 0.689 RESID 44 (L): H 8.334 8.334 8.022 0.312 RESID 45 (G): N 105.251 105.251 105.589 -0.338 RESID 45 (G): C 173.363 173.363 173.891 -0.528 RESID 45 (G): CA 45.032 45.032 45.025 0.007 RESID 45 (G): H 8.057 8.057 8.146 -0.089 RESID 46 (D): N 122.673 122.673 122.127 0.546 RESID 46 (D): HA 4.514 4.514 4.618 -0.104 RESID 46 (D): C 173.785 173.785 176.190 -2.405 RESID 46 (D): CA 52.786 52.786 53.840 -1.054 RESID 46 (D): CB 39.985 39.985 42.382 -2.397 RESID 46 (D): H 7.352 7.352 8.469 -1.117 RESID 47 (K): N 123.186 123.186 120.993 2.193 RESID 47 (K): HA 3.955 3.955 4.500 -0.545 RESID 47 (K): CA 55.241 55.241 54.431 0.810 RESID 47 (K): H 8.417 8.417 8.241 0.176 RESID 48 (P): HA 4.450 4.450 4.443 0.007 RESID 48 (P): C 177.591 177.591 177.653 -0.062 RESID 48 (P): CA 61.590 61.590 62.727 -1.137 RESID 48 (P): CB 32.544 32.544 32.586 -0.042 RESID 49 (Q): N 123.601 123.601 119.036 4.565 RESID 49 (Q): HA 3.692 3.692 3.969 -0.277 RESID 49 (Q): C 178.311 178.311 178.155 0.156 RESID 49 (Q): CA 59.294 59.294 59.595 -0.301 RESID 49 (Q): CB 27.497 27.497 28.570 -1.073 RESID 49 (Q): H 8.874 8.874 8.638 0.236 RESID 50 (W): N 114.994 114.994 119.181 -4.187 RESID 50 (W): HA 4.132 4.132 4.288 -0.156 RESID 50 (W): CA 58.508 58.508 59.899 -1.391 RESID 50 (W): CB 26.997 26.997 29.172 -2.175 RESID 50 (W): H 7.970 7.970 8.356 -0.386 RESID 51 (F): N 122.480 122.480 116.823 5.657 RESID 51 (F): HA 3.400 3.400 3.948 -0.548 RESID 51 (F): C 175.345 175.345 177.286 -1.941 RESID 51 (F): CA 59.355 59.355 61.478 -2.123 RESID 51 (F): CB 38.476 38.476 38.728 -0.252 RESID 51 (F): H 5.898 5.898 8.033 -2.135 RESID 52 (L): N 120.486 120.486 118.775 1.711 RESID 52 (L): HA 3.506 3.506 4.037 -0.531 RESID 52 (L): C 178.694 178.694 178.097 0.597 RESID 52 (L): CA 55.953 55.953 56.871 -0.918 RESID 52 (L): CB 40.775 40.775 41.504 -0.729 RESID 52 (L): H 7.023 7.023 7.274 -0.251 RESID 53 (E): N 115.068 115.068 118.311 -3.243 RESID 53 (E): HA 3.744 3.744 3.968 -0.224 RESID 53 (E): C 177.190 177.190 178.562 -1.372 RESID 53 (E): CA 58.228 58.228 58.634 -0.406 RESID 53 (E): CB 29.441 29.441 29.619 -0.177 RESID 53 (E): H 7.178 7.178 7.548 -0.370 RESID 54 (I): N 115.822 115.822 118.106 -2.284 RESID 54 (I): HA 3.991 3.991 2.075 1.916 RESID 54 (I): C 176.523 176.523 176.392 0.131 RESID 54 (I): CA 55.349 55.349 62.919 -7.569 RESID 54 (I): CB 41.426 41.426 37.723 3.703 RESID 54 (I): H 6.613 6.613 6.572 0.041 RESID 55 (S): N 113.054 113.054 112.893 0.161 RESID 55 (S): HA 4.421 4.421 4.786 -0.365 RESID 55 (S): CA 53.131 53.131 54.586 -1.455 RESID 55 (S): H 7.349 7.349 7.631 -0.282 RESID 56 (P): HA 4.253 4.253 4.514 -0.261 RESID 56 (P): C 178.505 178.505 177.212 1.293 RESID 56 (P): CA 64.897 64.897 64.315 0.582 RESID 56 (P): CB 32.053 32.053 32.138 -0.085 RESID 57 (E): N 114.958 114.958 116.388 -1.430 RESID 57 (E): HA 4.143 4.143 4.488 -0.345 RESID 57 (E): C 177.257 177.257 176.792 0.465 RESID 57 (E): CA 56.067 56.067 55.872 0.195 RESID 57 (E): CB 29.651 29.651 30.090 -0.439 RESID 57 (E): H 8.398 8.398 8.119 0.279 RESID 58 (G): N 109.464 109.464 108.134 1.330 RESID 58 (G): C 173.105 173.105 173.985 -0.880 RESID 58 (G): CA 46.463 46.463 46.510 -0.047 RESID 58 (G): H 8.425 8.425 7.938 0.487 RESID 59 (K): N 117.040 117.040 118.089 -1.049 RESID 59 (K): HA 4.298 4.298 4.605 -0.307 RESID 59 (K): C 175.997 175.997 176.067 -0.070 RESID 59 (K): CA 56.030 56.030 55.240 0.790 RESID 59 (K): CB 34.302 34.302 32.406 1.896 RESID 59 (K): H 6.747 6.747 8.109 -1.362 RESID 60 (V): N 109.975 109.975 116.641 -6.666 RESID 60 (V): HA 4.318 4.318 4.803 -0.485 RESID 60 (V): CA 58.159 58.159 58.978 -0.819 RESID 60 (V): H 7.883 7.883 7.689 0.194 RESID 61 (P): HA 5.202 5.202 5.000 0.202 RESID 61 (P): C 175.919 175.919 176.765 -0.846 RESID 61 (P): CA 61.583 61.583 62.760 -1.177 RESID 62 (V): N 113.035 113.035 113.463 -0.428 RESID 62 (V): HA 3.963 3.963 5.163 -1.200 RESID 62 (V): C 174.919 174.919 174.483 0.436 RESID 62 (V): CA 60.500 60.500 58.801 1.699 RESID 62 (V): CB 35.179 35.179 35.837 -0.658 RESID 62 (V): H 7.569 7.569 8.534 -0.965 RESID 63 (V): N 124.000 124.000 118.547 5.453 RESID 63 (V): HA 5.307 5.307 4.676 0.631 RESID 63 (V): C 172.715 172.715 174.488 -1.773 RESID 63 (V): CA 59.545 59.545 60.753 -1.208 RESID 63 (V): CB 35.907 35.907 35.391 0.516 RESID 63 (V): H 9.122 9.122 7.923 1.199 RESID 64 (K): N 130.388 130.388 128.343 2.045 RESID 64 (K): HA 4.067 4.067 4.965 -0.898 RESID 64 (K): C 174.781 174.781 175.180 -0.399 RESID 64 (K): CA 54.922 54.922 55.318 -0.396 RESID 64 (K): CB 30.886 30.886 33.233 -2.347 RESID 64 (K): H 8.208 8.208 8.765 -0.557 RESID 65 (I): N 128.922 128.922 127.793 1.129 RESID 65 (I): HA 4.019 4.019 4.286 -0.267 RESID 65 (I): C 174.635 174.635 175.631 -0.996 RESID 65 (I): CA 59.785 59.785 60.724 -0.939 RESID 65 (I): CB 35.970 35.970 38.833 -2.863 RESID 65 (I): H 8.626 8.626 8.290 0.336 RESID 66 (D): N 127.369 127.369 128.609 -1.240 RESID 66 (D): C 174.467 174.467 175.165 -0.698 RESID 66 (D): CA 56.148 56.148 55.519 0.629 RESID 66 (D): CB 38.893 38.893 40.115 -1.222 RESID 66 (D): H 8.866 8.866 8.867 -0.000 RESID 67 (D): N 113.944 113.944 111.582 2.362 RESID 67 (D): HA 4.070 4.070 4.274 -0.204 RESID 67 (D): C 174.427 174.427 174.874 -0.447 RESID 67 (D): CA 55.156 55.156 55.634 -0.478 RESID 67 (D): CB 40.421 40.421 39.920 0.501 RESID 67 (D): H 8.434 8.434 8.758 -0.324 RESID 68 (K): N 119.956 119.956 118.640 1.316 RESID 68 (K): HA 4.572 4.572 4.135 0.437 RESID 68 (K): C 174.040 174.040 174.697 -0.657 RESID 68 (K): CA 54.676 54.676 54.919 -0.243 RESID 68 (K): CB 35.489 35.489 34.819 0.669 RESID 68 (K): H 7.577 7.577 7.685 -0.108 RESID 69 (W): N 122.853 122.853 122.386 0.467 RESID 69 (W): HA 4.854 4.854 5.655 -0.801 RESID 69 (W): C 176.556 176.556 175.535 1.021 RESID 69 (W): CA 56.882 56.882 54.695 2.187 RESID 69 (W): CB 28.888 28.888 30.849 -1.961 RESID 69 (W): H 8.687 8.687 7.497 1.190 RESID 70 (V): N 127.990 127.990 121.621 6.369 RESID 70 (V): HA 4.129 4.129 4.465 -0.336 RESID 70 (V): C 173.745 173.745 175.026 -1.281 RESID 70 (V): CA 62.587 62.587 60.870 1.718 RESID 70 (V): CB 34.259 34.259 35.277 -1.018 RESID 70 (V): H 9.547 9.547 8.292 1.255 RESID 71 (A): N 129.558 129.558 124.528 5.030 RESID 71 (A): HA 4.967 4.967 4.725 0.242 RESID 71 (A): C 176.223 176.223 176.175 0.048 RESID 71 (A): CA 50.761 50.761 51.739 -0.978 RESID 71 (A): CB 21.705 21.705 20.079 1.626 RESID 71 (A): H 8.255 8.255 8.506 -0.251 RESID 72 (D): N 111.587 111.587 120.963 -9.376 RESID 72 (D): HA 4.074 4.074 4.693 -0.619 RESID 72 (D): C 177.047 177.047 176.785 0.262 RESID 72 (D): CA 56.238 56.238 53.347 2.891 RESID 72 (D): CB 40.919 40.919 42.226 -1.307 RESID 72 (D): H 7.976 7.976 8.162 -0.186 RESID 73 (S): N 121.884 121.884 117.351 4.533 RESID 73 (S): HA 4.703 4.703 4.121 0.582 RESID 73 (S): C 174.737 174.737 175.786 -1.049 RESID 73 (S): CA 63.512 63.512 60.486 3.026 RESID 73 (S): CB 29.925 29.925 63.072 -33.147 RESID 73 (S): H 9.236 9.236 8.453 0.783 RESID 74 (D): N 120.812 120.812 121.931 -1.119 RESID 74 (D): HA 4.228 4.228 4.576 -0.348 RESID 74 (D): C 178.633 178.633 177.817 0.816 RESID 74 (D): CA 57.903 57.903 56.917 0.986 RESID 74 (D): CB 40.768 40.768 40.785 -0.017 RESID 74 (D): H 8.115 8.115 8.624 -0.509 RESID 75 (V): N 122.478 122.478 115.330 7.148 RESID 75 (V): HA 3.542 3.542 4.167 -0.625 RESID 75 (V): C 179.590 179.590 177.352 2.238 RESID 75 (V): CA 65.454 65.454 64.116 1.338 RESID 75 (V): CB 29.243 29.243 31.923 -2.680 RESID 75 (V): H 7.368 7.368 7.182 0.186 RESID 76 (I): N 118.682 118.682 121.037 -2.355 RESID 76 (I): HA 3.090 3.090 3.964 -0.874 RESID 76 (I): C 177.629 177.629 175.432 2.197 RESID 76 (I): CA 65.986 65.986 62.088 3.898 RESID 76 (I): CB 38.893 38.893 37.391 1.502 RESID 76 (I): H 8.717 8.717 7.920 0.797 RESID 77 (V): N 112.358 112.358 118.937 -6.579 RESID 77 (V): HA 3.644 3.644 3.926 -0.282 RESID 77 (V): C 178.463 178.463 177.519 0.944 RESID 77 (V): CA 66.791 66.791 64.931 1.860 RESID 77 (V): CB 30.486 30.486 32.189 -1.703 RESID 77 (V): H 7.923 7.923 7.243 0.680 RESID 78 (G): N 108.147 108.147 108.454 -0.307 RESID 78 (G): C 176.557 176.557 176.225 0.332 RESID 78 (G): CA 46.996 46.996 47.418 -0.422 RESID 78 (G): H 7.373 7.373 7.622 -0.249 RESID 79 (I): N 124.258 124.258 122.936 1.322 RESID 79 (I): HA 3.789 3.789 3.882 -0.093 RESID 79 (I): C 178.569 178.569 177.519 1.050 RESID 79 (I): CA 64.946 64.946 64.121 0.826 RESID 79 (I): H 7.900 7.900 8.065 -0.165 RESID 80 (L): N 117.638 117.638 121.061 -3.423 RESID 80 (L): HA 3.721 3.721 3.982 -0.261 RESID 80 (L): C 178.708 178.708 178.431 0.277 RESID 80 (L): CA 57.887 57.887 58.187 -0.300 RESID 80 (L): CB 41.708 41.708 41.617 0.091 RESID 80 (L): H 8.332 8.332 7.457 0.875 RESID 81 (E): N 117.844 117.844 117.475 0.369 RESID 81 (E): HA 3.630 3.630 4.005 -0.375 RESID 81 (E): C 177.263 177.263 178.994 -1.731 RESID 81 (E): CA 58.441 58.441 59.396 -0.955 RESID 81 (E): CB 29.607 29.607 29.475 0.132 RESID 81 (E): H 7.444 7.444 8.086 -0.642 RESID 82 (E): N 117.032 117.032 119.409 -2.377 RESID 82 (E): HA 3.860 3.860 4.076 -0.216 RESID 82 (E): C 178.850 178.850 177.715 1.135 RESID 82 (E): CA 58.686 58.686 58.788 -0.102 RESID 82 (E): CB 29.866 29.866 29.603 0.263 RESID 82 (E): H 7.352 7.352 7.501 -0.149 RESID 83 (K): N 115.040 115.040 116.043 -1.003 RESID 83 (K): HA 4.012 4.012 4.427 -0.415 RESID 83 (K): C 176.701 176.701 175.931 0.770 RESID 83 (K): CA 57.068 57.068 54.689 2.379 RESID 83 (K): CB 33.157 33.157 32.041 1.115 RESID 83 (K): H 8.178 8.178 7.541 0.637 RESID 84 (N): N 115.812 115.812 120.003 -4.191 RESID 84 (N): HA 5.094 5.094 5.111 -0.017 RESID 84 (N): CA 50.993 50.993 50.087 0.906 RESID 84 (N): H 7.568 7.568 7.513 0.055 RESID 85 (P): HA 4.522 4.522 4.396 0.126 RESID 88 (P): HA 4.404 4.404 4.512 -0.108 RESID 88 (P): C 177.373 177.373 176.134 1.239 RESID 88 (P): CA 63.203 63.203 62.630 0.573 RESID 88 (P): CB 32.108 32.108 33.027 -0.919 RESID 89 (L): N 122.635 122.635 122.157 0.478 RESID 89 (L): HA 4.527 4.527 4.649 -0.122 RESID 89 (L): C 175.965 175.965 176.180 -0.215 RESID 89 (L): CA 53.265 53.265 54.325 -1.060 RESID 89 (L): CB 44.294 44.294 41.834 2.459 RESID 89 (L): H 9.718 9.718 8.462 1.256 RESID 90 (A): N 122.752 122.752 124.230 -1.478 RESID 90 (A): HA 4.026 4.026 4.413 -0.387 RESID 90 (A): C 177.874 177.874 177.375 0.499 RESID 90 (A): CA 53.715 53.715 52.121 1.594 RESID 90 (A): CB 18.560 18.560 17.600 0.960 RESID 90 (A): H 7.170 7.170 8.180 -1.010 RESID 91 (T): N 122.865 122.865 119.023 3.842 RESID 91 (T): HA 4.369 4.369 4.635 -0.266 RESID 91 (T): CA 61.192 61.192 59.521 1.671 RESID 91 (T): H 8.714 8.714 7.599 1.115 RESID 92 (P): HA 5.148 5.148 4.853 0.295 RESID 93 (P): HA 4.065 4.065 4.435 -0.370 RESID 93 (P): C 178.504 178.504 178.066 0.438 RESID 93 (P): CA 65.229 65.229 62.372 2.857 RESID 93 (P): CB 31.823 31.823 32.357 -0.534 RESID 94 (E): N 117.719 117.719 118.939 -1.220 RESID 94 (E): HA 3.924 3.924 3.889 0.035 RESID 94 (E): C 177.340 177.340 178.833 -1.493 RESID 94 (E): CA 58.483 58.483 59.129 -0.646 RESID 94 (E): CB 27.860 27.860 28.848 -0.988 RESID 94 (E): H 9.612 9.612 8.357 1.255 RESID 95 (F): N 117.543 117.543 117.539 0.004 RESID 95 (F): HA 4.948 4.948 4.090 0.858 RESID 95 (F): C 175.509 175.509 177.296 -1.787 RESID 95 (F): CA 54.683 54.683 60.020 -5.337 RESID 95 (F): CB 40.003 40.003 37.887 2.116 RESID 95 (F): H 7.890 7.890 7.454 0.436 RESID 96 (A): N 119.931 119.931 120.247 -0.316 RESID 96 (A): HA 3.799 3.799 4.205 -0.406 RESID 96 (A): C 178.386 178.386 178.642 -0.256 RESID 96 (A): CA 55.419 55.419 54.618 0.801 RESID 96 (A): CB 18.822 18.822 18.373 0.449 RESID 96 (A): H 7.194 7.194 7.744 -0.550 RESID 97 (S): N 109.667 109.667 115.643 -5.976 RESID 97 (S): HA 4.510 4.510 4.227 0.283 RESID 97 (S): C 175.082 175.082 176.741 -1.659 RESID 97 (S): CA 57.679 57.679 61.219 -3.540 RESID 97 (S): CB 63.729 63.729 62.407 1.322 RESID 97 (S): H 8.379 8.379 7.363 1.016 RESID 98 (V): N 126.440 126.440 123.415 3.025 RESID 98 (V): HA 3.441 3.441 3.737 -0.296 RESID 98 (V): C 176.681 176.681 178.699 -2.018 RESID 98 (V): CA 64.899 64.899 66.298 -1.399 RESID 98 (V): CB 30.148 30.148 31.393 -1.245 RESID 98 (V): H 7.190 7.190 7.918 -0.728 RESID 99 (G): N 113.063 113.063 107.659 5.404 RESID 99 (G): C 177.175 177.175 175.646 1.529 RESID 99 (G): CA 45.430 45.430 47.677 -2.247 RESID 99 (G): H 8.628 8.628 8.248 0.380 RESID 100 (S): N 116.309 116.309 115.971 0.338 RESID 100 (S): HA 3.964 3.964 4.412 -0.448 RESID 100 (S): C 176.123 176.123 175.615 0.508 RESID 100 (S): CA 61.835 61.835 60.532 1.303 RESID 100 (S): CB 63.268 63.268 62.508 0.760 RESID 100 (S): H 7.899 7.899 7.981 -0.082 RESID 101 (K): N 119.823 119.823 120.905 -1.082 RESID 101 (K): HA 4.489 4.489 4.235 0.254 RESID 101 (K): C 178.306 178.306 177.979 0.327 RESID 101 (K): CA 55.992 55.992 58.284 -2.292 RESID 101 (K): CB 31.858 31.858 33.081 -1.223 RESID 101 (K): H 9.026 9.026 7.469 1.557 RESID 102 (I): N 123.208 123.208 120.322 2.886 RESID 102 (I): HA 4.196 4.196 3.833 0.363 RESID 102 (I): C 176.462 176.462 176.175 0.287 RESID 102 (I): CA 66.851 66.851 61.839 5.012 RESID 102 (I): H 7.902 7.902 7.392 0.510 RESID 103 (F): N 119.708 119.708 121.419 -1.711 RESID 103 (F): CA 63.818 63.818 63.814 0.004 RESID 103 (F): H 9.664 9.664 8.144 1.520 RESID 104 (P): HA 3.815 3.815 4.348 -0.533 RESID 104 (P): C 179.640 179.640 178.505 1.135 RESID 104 (P): CA 65.727 65.727 64.864 0.863 RESID 104 (P): CB 30.011 30.011 30.956 -0.945 RESID 105 (S): N 113.094 113.094 115.788 -2.694 RESID 105 (S): HA 4.097 4.097 4.293 -0.196 RESID 105 (S): C 176.990 176.990 176.486 0.504 RESID 105 (S): CA 62.385 62.385 61.365 1.020 RESID 105 (S): H 7.191 7.191 7.291 -0.100 RESID 106 (F): N 128.207 128.207 119.000 9.207 RESID 106 (F): HA 4.336 4.336 4.578 -0.242 RESID 106 (F): C 174.640 174.640 176.957 -2.317 RESID 106 (F): CA 59.637 59.637 58.745 0.892 RESID 106 (F): CB 36.845 36.845 37.683 -0.838 RESID 106 (F): H 8.767 8.767 7.747 1.020 RESID 107 (V): N 122.668 122.668 121.962 0.706 RESID 107 (V): HA 1.926 1.926 3.607 -1.681 RESID 107 (V): C 177.013 177.013 177.804 -0.791 RESID 107 (V): CA 66.785 66.785 66.900 -0.115 RESID 107 (V): CB 31.227 31.227 31.427 -0.200 RESID 107 (V): H 7.656 7.656 7.428 0.228 RESID 108 (K): N 115.475 115.475 120.557 -5.082 RESID 108 (K): HA 3.670 3.670 4.086 -0.416 RESID 108 (K): C 179.042 179.042 178.804 0.238 RESID 108 (K): CA 59.396 59.396 59.713 -0.317 RESID 108 (K): CB 32.539 32.539 32.395 0.144 RESID 108 (K): H 7.124 7.124 7.529 -0.405 RESID 109 (F): N 118.134 118.134 118.772 -0.638 RESID 109 (F): HA 4.685 4.685 4.265 0.420 RESID 109 (F): C 177.169 177.169 176.841 0.328 RESID 109 (F): CA 57.809 57.809 60.918 -3.109 RESID 109 (F): CB 39.427 39.427 39.092 0.335 RESID 109 (F): H 7.239 7.239 7.830 -0.591 RESID 110 (L): N 121.378 121.378 117.069 4.309 RESID 110 (L): HA 2.948 2.948 4.054 -1.106 RESID 110 (L): C 176.756 176.756 178.326 -1.570 RESID 110 (L): CA 57.958 57.958 57.253 0.705 RESID 110 (L): CB 40.379 40.379 42.389 -2.010 RESID 110 (L): H 8.673 8.673 7.958 0.715 RESID 111 (K): N 111.191 111.191 113.928 -2.737 RESID 111 (K): HA 3.684 3.684 4.536 -0.852 RESID 111 (K): C 175.985 175.985 176.784 -0.799 RESID 111 (K): CA 57.117 57.117 56.657 0.460 RESID 111 (K): CB 33.039 33.039 33.787 -0.748 RESID 111 (K): H 7.099 7.099 7.676 -0.577 RESID 112 (S): N 114.765 114.765 115.347 -0.582 RESID 112 (S): HA 4.018 4.018 4.555 -0.537 RESID 112 (S): C 176.588 176.588 173.582 3.006 RESID 112 (S): CA 58.864 58.864 57.652 1.212 RESID 112 (S): CB 62.564 62.564 63.858 -1.294 RESID 112 (S): H 6.943 6.943 7.717 -0.774 RESID 113 (K): N 128.239 128.239 125.626 2.613 RESID 113 (K): HA 4.578 4.578 4.537 0.041 RESID 113 (K): C 175.235 175.235 176.429 -1.194 RESID 113 (K): CA 54.420 54.420 55.164 -0.745 RESID 113 (K): CB 32.703 32.703 32.049 0.654 RESID 113 (K): H 8.918 8.918 8.494 0.424 RESID 114 (D): N 120.988 120.988 122.766 -1.778 RESID 114 (D): HA 5.075 5.075 4.754 0.321 RESID 114 (D): CA 50.164 50.164 52.977 -2.813 RESID 114 (D): H 7.975 7.975 7.493 0.482 RESID 115 (P): HA 4.462 4.462 4.444 0.018 RESID 115 (P): C 177.103 177.103 175.959 1.144 RESID 115 (P): CA 63.487 63.487 62.944 0.543 RESID 115 (P): CB 32.451 32.451 30.393 2.058 RESID 116 (N): N 115.697 115.697 122.214 -6.517 RESID 116 (N): HA 4.930 4.930 4.773 0.157 RESID 116 (N): C 175.666 175.666 174.661 1.005 RESID 116 (N): CA 52.966 52.966 53.076 -0.110 RESID 116 (N): CB 39.101 39.101 37.866 1.235 RESID 116 (N): H 8.319 8.319 8.201 0.118 RESID 117 (D): N 118.852 118.852 124.296 -5.444 RESID 117 (D): HA 4.291 4.291 4.771 -0.480 RESID 117 (D): CA 54.398 54.398 55.504 -1.106 RESID 117 (D): H 7.623 7.623 7.855 -0.232 RESID 118 (G): N 108.732 108.732 108.072 0.660 RESID 118 (G): C 176.672 176.672 175.772 0.900 RESID 118 (G): CA 45.699 45.699 47.443 -1.744 RESID 118 (G): H 8.589 8.589 8.896 -0.307 RESID 119 (T): N 116.328 116.328 115.876 0.452 RESID 119 (T): HA 3.826 3.826 3.911 -0.085 RESID 119 (T): C 179.237 179.237 175.760 3.477 RESID 119 (T): CA 65.725 65.725 66.251 -0.526 RESID 119 (T): CB 69.060 69.060 68.788 0.272 RESID 119 (T): H 8.827 8.827 8.163 0.664 RESID 120 (E): N 127.137 127.137 121.806 5.331 RESID 120 (E): HA 2.222 2.222 2.920 -0.698 RESID 120 (E): C 177.416 177.416 178.331 -0.915 RESID 120 (E): CA 59.576 59.576 58.921 0.655 RESID 120 (E): H 8.719 8.719 7.949 0.770 RESID 121 (Q): N 117.420 117.420 117.687 -0.267 RESID 121 (Q): HA 4.233 4.233 4.084 0.149 RESID 121 (Q): C 178.081 178.081 178.100 -0.019 RESID 121 (Q): CA 59.728 59.728 57.827 1.901 RESID 121 (Q): CB 27.025 27.025 28.496 -1.471 RESID 121 (Q): H 7.778 7.778 7.880 -0.102 RESID 122 (A): N 121.070 121.070 123.669 -2.599 RESID 122 (A): HA 4.063 4.063 4.025 0.038 RESID 122 (A): C 180.410 180.410 178.901 1.509 RESID 122 (A): CA 55.013 55.013 55.153 -0.140 RESID 122 (A): CB 18.039 18.039 18.235 -0.196 RESID 122 (A): H 7.773 7.773 7.527 0.246 RESID 123 (L): N 118.605 118.605 119.147 -0.542 RESID 123 (L): HA 4.067 4.067 3.952 0.115 RESID 123 (L): C 178.651 178.651 178.888 -0.237 RESID 123 (L): CA 57.624 57.624 57.504 0.120 RESID 123 (L): CB 40.392 40.392 41.252 -0.860 RESID 123 (L): H 7.185 7.185 7.410 -0.225 RESID 124 (L): N 120.280 120.280 119.563 0.717 RESID 124 (L): HA 3.960 3.960 4.135 -0.175 RESID 124 (L): C 179.228 179.228 178.953 0.275 RESID 124 (L): CA 58.625 58.625 58.361 0.264 RESID 124 (L): CB 41.753 41.753 41.783 -0.030 RESID 124 (L): H 8.513 8.513 7.593 0.920 RESID 125 (E): N 118.247 118.247 117.878 0.369 RESID 125 (E): HA 3.941 3.941 4.142 -0.201 RESID 125 (E): C 176.250 176.250 179.254 -3.004 RESID 125 (E): CA 59.513 59.513 59.019 0.494 RESID 125 (E): CB 32.896 32.896 29.259 3.637 RESID 125 (E): H 8.398 8.398 7.693 0.705 RESID 126 (E): N 118.526 118.526 119.938 -1.412 RESID 126 (E): HA 4.661 4.661 4.185 0.476 RESID 126 (E): C 180.722 180.722 179.388 1.334 RESID 126 (E): CA 58.824 58.824 58.656 0.168 RESID 126 (E): CB 29.540 29.540 29.671 -0.130 RESID 126 (E): H 7.480 7.480 8.240 -0.760 RESID 127 (L): N 121.843 121.843 119.171 2.672 RESID 127 (L): HA 3.979 3.979 4.227 -0.248 RESID 127 (L): C 178.723 178.723 178.571 0.152 RESID 127 (L): CA 58.141 58.141 56.891 1.250 RESID 127 (L): CB 42.060 42.060 41.583 0.477 RESID 127 (L): H 8.580 8.580 8.477 0.103 RESID 128 (K): N 121.130 121.130 119.858 1.272 RESID 128 (K): HA 3.805 3.805 3.963 -0.158 RESID 128 (K): C 179.386 179.386 178.176 1.210 RESID 128 (K): CA 59.767 59.767 59.637 0.130 RESID 128 (K): CB 32.086 32.086 32.178 -0.092 RESID 128 (K): H 9.034 9.034 7.772 1.262 RESID 129 (A): N 123.054 123.054 122.069 0.985 RESID 129 (A): HA 4.168 4.168 4.142 0.026 RESID 129 (A): C 181.182 181.182 179.769 1.413 RESID 129 (A): CA 54.822 54.822 54.972 -0.150 RESID 129 (A): CB 17.462 17.462 18.193 -0.731 RESID 129 (A): H 7.878 7.878 7.554 0.324 RESID 130 (L): N 121.009 121.009 118.798 2.211 RESID 130 (L): HA 3.984 3.984 4.019 -0.035 RESID 130 (L): C 177.426 177.426 178.890 -1.464 RESID 130 (L): CA 57.653 57.653 57.833 -0.180 RESID 130 (L): CB 40.935 40.935 41.591 -0.656 RESID 130 (L): H 7.564 7.564 7.604 -0.040 RESID 131 (D): N 120.652 120.652 119.080 1.572 RESID 131 (D): HA 4.144 4.144 4.335 -0.191 RESID 131 (D): C 177.697 177.697 178.485 -0.788 RESID 131 (D): CA 59.192 59.192 57.910 1.282 RESID 131 (D): CB 44.040 44.040 40.706 3.334 RESID 131 (D): H 8.426 8.426 8.187 0.239 RESID 132 (G): N 102.718 102.718 107.523 -4.805 RESID 132 (G): C 176.694 176.694 176.389 0.305 RESID 132 (G): CA 46.864 46.864 47.148 -0.284 RESID 132 (G): H 8.349 8.349 8.006 0.343 RESID 133 (H): N 122.295 122.295 121.597 0.698 RESID 133 (H): HA 4.125 4.125 4.398 -0.273 RESID 133 (H): C 177.935 177.935 177.818 0.117 RESID 133 (H): CA 60.850 60.850 60.267 0.583 RESID 133 (H): CB 31.196 31.196 30.062 1.134 RESID 133 (H): H 7.856 7.856 7.730 0.126 RESID 134 (L): N 119.514 119.514 119.929 -0.415 RESID 134 (L): HA 4.213 4.213 4.101 0.112 RESID 134 (L): C 178.328 178.328 178.294 0.034 RESID 134 (L): CA 56.394 56.394 57.720 -1.326 RESID 134 (L): CB 43.012 43.012 42.081 0.931 RESID 134 (L): H 8.257 8.257 8.322 -0.065 RESID 135 (K): N 119.999 119.999 118.199 1.800 RESID 135 (K): HA 2.763 2.763 3.781 -1.018 RESID 135 (K): C 176.746 176.746 178.030 -1.284 RESID 135 (K): CA 59.281 59.281 58.393 0.888 RESID 135 (K): CB 32.223 32.223 31.471 0.752 RESID 135 (K): H 7.679 7.679 7.644 0.035 RESID 136 (V): N 112.493 112.493 119.710 -7.217 RESID 136 (V): HA 3.730 3.730 3.622 0.108 RESID 136 (V): C 176.418 176.418 177.763 -1.345 RESID 136 (V): CA 62.940 62.940 65.037 -2.098 RESID 136 (V): CB 33.427 33.427 31.766 1.661 RESID 136 (V): H 6.428 6.428 7.682 -1.254 RESID 137 (H): N 117.159 117.159 115.897 1.262 RESID 137 (H): HA 4.490 4.490 4.501 -0.011 RESID 137 (H): C 172.863 172.863 176.139 -3.276 RESID 137 (H): CA 55.224 55.224 57.810 -2.586 RESID 137 (H): CB 29.640 29.640 30.923 -1.283 RESID 137 (H): H 8.040 8.040 7.698 0.342 RESID 138 (G): N 104.231 104.231 107.901 -3.670 RESID 138 (G): CA 44.931 44.931 44.883 0.048 RESID 138 (G): H 7.314 7.314 8.428 -1.114 RESID 139 (P): HA 4.655 4.655 4.424 0.231 RESID 139 (P): C 175.688 175.688 176.618 -0.930 RESID 139 (P): CA 64.247 64.247 62.089 2.158 RESID 139 (P): CB 34.522 34.522 32.328 2.194 RESID 140 (F): N 117.517 117.517 115.698 1.819 RESID 140 (F): HA 5.063 5.063 4.471 0.592 RESID 140 (F): C 176.165 176.165 177.878 -1.713 RESID 140 (F): CA 56.863 56.863 59.085 -2.222 RESID 140 (F): CB 38.670 38.670 39.050 -0.380 RESID 140 (F): H 8.326 8.326 8.065 0.261 RESID 141 (I): N 119.485 119.485 122.533 -3.048 RESID 141 (I): HA 5.563 5.563 3.631 1.932 RESID 141 (I): C 176.113 176.113 175.761 0.352 RESID 141 (I): CA 66.078 66.078 62.139 3.939 RESID 141 (I): CB 35.729 35.729 38.050 -2.321 RESID 141 (I): H 9.250 9.250 8.923 0.327 RESID 142 (A): N 117.432 117.432 119.609 -2.177 RESID 142 (A): HA 4.269 4.269 3.932 0.337 RESID 142 (A): C 177.145 177.145 178.147 -1.002 RESID 142 (A): CA 49.064 49.064 53.250 -4.186 RESID 142 (A): CB 19.320 19.320 19.378 -0.058 RESID 142 (A): H 9.176 9.176 7.774 1.402 RESID 143 (G): N 111.518 111.518 105.349 6.169 RESID 143 (G): C 173.768 173.768 173.887 -0.119 RESID 143 (G): CA 45.621 45.621 45.135 0.486 RESID 143 (G): H 7.535 7.535 8.214 -0.679 RESID 144 (E): N 121.721 121.721 118.201 3.520 RESID 144 (E): HA 3.996 3.996 4.574 -0.578 RESID 144 (E): C 176.140 176.140 175.287 0.853 RESID 144 (E): CA 58.355 58.355 56.722 1.633 RESID 144 (E): CB 30.601 30.601 32.660 -2.059 RESID 144 (E): H 8.597 8.597 8.559 0.038 RESID 145 (K): N 116.857 116.857 116.259 0.598 RESID 145 (K): HA 4.564 4.564 4.730 -0.166 RESID 145 (K): C 174.738 174.738 174.891 -0.153 RESID 145 (K): CA 53.925 53.925 54.831 -0.906 RESID 145 (K): CB 34.238 34.238 34.768 -0.530 RESID 145 (K): H 7.804 7.804 7.766 0.038 RESID 146 (I): N 124.311 124.311 120.910 3.401 RESID 146 (I): HA 3.373 3.373 4.192 -0.819 RESID 146 (I): C 173.792 173.792 175.853 -2.061 RESID 146 (I): CA 60.869 60.869 61.355 -0.485 RESID 146 (I): CB 38.255 38.255 35.764 2.491 RESID 146 (I): H 7.642 7.642 8.665 -1.023 RESID 147 (T): N 115.527 115.527 118.888 -3.361 RESID 147 (T): HA 4.527 4.527 4.744 -0.217 RESID 147 (T): C 174.412 174.412 175.398 -0.986 RESID 147 (T): CA 60.360 60.360 59.460 0.900 RESID 147 (T): H 9.269 9.269 7.770 1.499 RESID 148 (A): N 122.973 122.973 122.033 0.940 RESID 148 (A): HA 5.150 5.150 3.969 1.181 RESID 148 (A): C 178.112 178.112 179.262 -1.150 RESID 148 (A): CA 55.486 55.486 55.245 0.241 RESID 148 (A): CB 18.679 18.679 18.392 0.287 RESID 148 (A): H 9.437 9.437 8.422 1.015 RESID 149 (V): N 118.259 118.259 117.928 0.331 RESID 149 (V): HA 4.539 4.539 3.558 0.981 RESID 149 (V): C 176.894 176.894 177.769 -0.875 RESID 149 (V): CA 65.622 65.622 66.787 -1.165 RESID 149 (V): CB 31.234 31.234 31.614 -0.380 RESID 149 (V): H 8.323 8.323 7.683 0.640 RESID 150 (D): N 120.174 120.174 120.123 0.051 RESID 150 (D): HA 4.679 4.679 4.593 0.086 RESID 150 (D): C 177.676 177.676 178.975 -1.299 RESID 150 (D): CA 57.495 57.495 57.876 -0.381 RESID 150 (D): H 7.439 7.439 7.782 -0.343 RESID 151 (L): N 114.948 114.948 119.123 -4.175 RESID 151 (L): HA 4.034 4.034 3.984 0.050 RESID 151 (L): C 176.209 176.209 178.318 -2.109 RESID 151 (L): CA 56.065 56.065 57.634 -1.569 RESID 151 (L): CB 38.974 38.974 41.719 -2.745 RESID 151 (L): H 7.155 7.155 8.045 -0.890 RESID 152 (S): N 108.625 108.625 114.539 -5.914 RESID 152 (S): HA 4.075 4.075 4.324 -0.249 RESID 152 (S): C 177.938 177.938 176.532 1.406 RESID 152 (S): CA 59.097 59.097 61.980 -2.883 RESID 152 (S): CB 63.736 63.736 63.425 0.311 RESID 152 (S): H 7.483 7.483 7.594 -0.111 RESID 153 (L): N 119.508 119.508 122.463 -2.955 RESID 153 (L): HA 3.650 3.650 4.358 -0.708 RESID 153 (L): C 179.297 179.297 178.518 0.779 RESID 153 (L): CA 57.196 57.196 57.833 -0.637 RESID 153 (L): CB 42.440 42.440 42.101 0.339 RESID 153 (L): H 8.230 8.230 7.824 0.406 RESID 154 (A): N 120.719 120.719 121.464 -0.745 RESID 154 (A): HA 4.195 4.195 4.010 0.185 RESID 154 (A): CA 57.740 57.740 56.904 0.836 RESID 154 (A): H 8.794 8.794 8.251 0.543 RESID 155 (P): HA 4.404 4.404 4.393 0.011 RESID 155 (P): C 178.910 178.910 178.393 0.517 RESID 155 (P): CA 66.174 66.174 65.151 1.023 RESID 155 (P): CB 33.708 33.708 31.551 2.157 RESID 156 (K): N 113.941 113.941 118.608 -4.667 RESID 156 (K): HA 3.796 3.796 3.953 -0.157 RESID 156 (K): C 178.308 178.308 178.482 -0.174 RESID 156 (K): CA 60.006 60.006 57.437 2.569 RESID 156 (K): CB 33.227 33.227 31.556 1.671 RESID 156 (K): H 6.614 6.614 7.520 -0.906 RESID 157 (L): N 118.447 118.447 120.119 -1.672 RESID 157 (L): HA 4.158 4.158 3.548 0.610 RESID 157 (L): C 177.812 177.812 178.550 -0.738 RESID 157 (L): CA 57.313 57.313 57.902 -0.589 RESID 157 (L): CB 41.238 41.238 41.506 -0.268 RESID 157 (L): H 8.666 8.666 7.811 0.855 RESID 158 (Y): N 120.992 120.992 117.321 3.671 RESID 158 (Y): HA 4.526 4.526 4.206 0.320 RESID 158 (Y): C 176.573 176.573 178.507 -1.934 RESID 158 (Y): CA 60.699 60.699 60.764 -0.065 RESID 158 (Y): CB 38.360 38.360 37.161 1.199 RESID 158 (Y): H 8.222 8.222 7.611 0.611 RESID 159 (H): N 117.511 117.511 117.958 -0.447 RESID 159 (H): HA 4.961 4.961 4.266 0.695 RESID 159 (H): C 176.233 176.233 177.630 -1.397 RESID 159 (H): CA 62.362 62.362 58.664 3.698 RESID 159 (H): CB 33.064 33.064 29.822 3.242 RESID 159 (H): H 7.894 7.894 7.600 0.294 RESID 160 (L): N 118.595 118.595 121.469 -2.874 RESID 160 (L): HA 3.924 3.924 3.839 0.085 RESID 160 (L): C 181.631 181.631 178.176 3.455 RESID 160 (L): CA 58.364 58.364 58.221 0.143 RESID 160 (L): CB 42.742 42.742 41.457 1.285 RESID 160 (L): H 7.473 7.473 8.179 -0.706 RESID 161 (E): N 118.293 118.293 117.945 0.348 RESID 161 (E): HA 3.939 3.939 4.074 -0.135 RESID 161 (E): C 180.563 180.563 179.226 1.337 RESID 161 (E): CA 59.923 59.923 59.343 0.580 RESID 161 (E): CB 29.495 29.495 29.549 -0.054 RESID 161 (E): H 8.316 8.316 7.910 0.406 RESID 162 (V): N 119.129 119.129 119.618 -0.489 RESID 162 (V): HA 3.513 3.513 3.799 -0.286 RESID 162 (V): C 179.398 179.398 178.059 1.339 RESID 162 (V): CA 65.808 65.808 66.161 -0.353 RESID 162 (V): CB 32.958 32.958 31.831 1.127 RESID 162 (V): H 8.397 8.397 7.621 0.776 RESID 163 (A): N 120.742 120.742 122.718 -1.976 RESID 163 (A): HA 4.206 4.206 4.150 0.056 RESID 163 (A): C 180.515 180.515 179.444 1.071 RESID 163 (A): CA 55.827 55.827 55.321 0.506 RESID 163 (A): CB 17.682 17.682 18.595 -0.913 RESID 163 (A): H 9.277 9.277 7.748 1.529 RESID 164 (L): N 115.458 115.458 118.684 -3.226 RESID 164 (L): HA 4.109 4.109 4.250 -0.141 RESID 164 (L): C 181.204 181.204 178.995 2.209 RESID 164 (L): CA 58.640 58.640 57.997 0.643 RESID 164 (L): CB 39.383 39.383 41.969 -2.586 RESID 164 (L): H 8.525 8.525 8.372 0.153 RESID 165 (G): N 107.554 107.554 106.113 1.441 RESID 165 (G): C 174.685 174.685 175.907 -1.222 RESID 165 (G): CA 47.944 47.944 47.030 0.914 RESID 165 (G): H 7.708 7.708 7.786 -0.078 RESID 166 (H): N 117.417 117.417 118.887 -1.470 RESID 166 (H): C 176.322 176.322 177.085 -0.763 RESID 166 (H): CA 59.279 59.279 58.918 0.361 RESID 166 (H): CB 30.116 30.116 30.173 -0.057 RESID 166 (H): H 7.736 7.736 7.865 -0.129 RESID 167 (F): N 112.250 112.250 119.130 -6.880 RESID 167 (F): HA 4.102 4.102 4.593 -0.491 RESID 167 (F): C 176.903 176.903 176.098 0.805 RESID 167 (F): CA 61.180 61.180 59.348 1.832 RESID 167 (F): CB 38.985 38.985 40.811 -1.826 RESID 167 (F): H 8.760 8.760 8.054 0.706 RESID 168 (K): N 113.086 113.086 119.965 -6.879 RESID 168 (K): HA 4.519 4.519 4.346 0.173 RESID 168 (K): C 174.898 174.898 175.113 -0.215 RESID 168 (K): CA 54.591 54.591 55.295 -0.704 RESID 168 (K): CB 33.979 33.979 32.335 1.644 RESID 168 (K): H 7.000 7.000 7.810 -0.810 RESID 169 (N): N 117.959 117.959 120.149 -2.190 RESID 169 (N): HA 4.655 4.655 4.675 -0.020 RESID 169 (N): C 173.795 173.795 174.697 -0.902 RESID 169 (N): CA 54.057 54.057 54.349 -0.292 RESID 169 (N): CB 37.434 37.434 38.697 -1.264 RESID 169 (N): H 7.102 7.102 8.367 -1.265 RESID 170 (W): N 121.790 121.790 129.650 -7.860 RESID 170 (W): HA 5.407 5.407 4.964 0.443 RESID 170 (W): CA 56.113 56.113 54.603 1.510 RESID 170 (W): H 7.586 7.586 8.465 -0.879 RESID 171 (P): HA 4.836 4.836 4.476 0.360 RESID 172 (I): N 119.720 119.720 120.826 -1.106 RESID 172 (I): HA 4.198 4.198 3.789 0.409 RESID 172 (I): H 7.789 7.789 8.176 -0.387 RESID 173 (P): HA 4.047 4.047 4.387 -0.340 RESID 173 (P): C 176.498 176.498 176.746 -0.248 RESID 173 (P): CA 63.599 63.599 61.791 1.808 RESID 173 (P): CB 32.556 32.556 32.584 -0.028 RESID 174 (D): N 119.281 119.281 119.302 -0.021 RESID 174 (D): HA 3.941 3.941 4.423 -0.482 RESID 174 (D): C 175.920 175.920 177.235 -1.315 RESID 174 (D): CA 55.465 55.465 55.951 -0.486 RESID 174 (D): CB 40.391 40.391 39.856 0.535 RESID 174 (D): H 7.762 7.762 8.682 -0.920 RESID 175 (N): N 112.280 112.280 117.470 -5.190 RESID 175 (N): HA 4.434 4.434 4.608 -0.174 RESID 175 (N): C 176.651 176.651 175.501 1.150 RESID 175 (N): CA 53.285 53.285 54.514 -1.229 RESID 175 (N): CB 36.894 36.894 38.411 -1.517 RESID 175 (N): H 7.679 7.679 8.273 -0.594 RESID 176 (L): N 125.607 125.607 120.627 4.980 RESID 176 (L): HA 4.540 4.540 4.881 -0.341 RESID 176 (L): C 176.867 176.867 176.675 0.192 RESID 176 (L): CA 52.495 52.495 52.548 -0.053 RESID 176 (L): CB 38.112 38.112 39.953 -1.841 RESID 176 (L): H 7.607 7.607 7.913 -0.306 RESID 177 (T): N 110.739 110.739 119.733 -8.994 RESID 177 (T): HA 3.445 3.445 3.825 -0.380 RESID 177 (T): C 176.685 176.685 176.151 0.534 RESID 177 (T): CA 65.191 65.191 67.465 -2.274 RESID 177 (T): CB 68.505 68.505 68.615 -0.110 RESID 177 (T): H 7.488 7.488 8.453 -0.965 RESID 178 (H): N 122.244 122.244 119.252 2.992 RESID 178 (H): HA 4.171 4.171 4.450 -0.279 RESID 178 (H): C 178.859 178.859 177.655 1.204 RESID 178 (H): CA 59.568 59.568 60.130 -0.562 RESID 178 (H): CB 28.247 28.247 29.502 -1.255 RESID 178 (H): H 9.053 9.053 8.438 0.615 RESID 179 (V): N 123.441 123.441 120.114 3.327 RESID 179 (V): HA 3.423 3.423 3.823 -0.400 RESID 179 (V): C 176.945 176.945 177.171 -0.226 RESID 179 (V): CA 66.972 66.972 65.643 1.329 RESID 179 (V): CB 31.530 31.530 31.897 -0.367 RESID 179 (V): H 8.326 8.326 7.649 0.677 RESID 180 (L): N 118.738 118.738 121.725 -2.987 RESID 180 (L): HA 3.832 3.832 3.947 -0.115 RESID 180 (L): C 179.703 179.703 178.375 1.328 RESID 180 (L): CA 58.392 58.392 58.288 0.104 RESID 180 (L): CB 40.831 40.831 41.682 -0.851 RESID 180 (L): H 8.101 8.101 8.231 -0.130 RESID 181 (N): N 118.392 118.392 116.985 1.407 RESID 181 (N): HA 4.211 4.211 4.401 -0.190 RESID 181 (N): C 176.060 176.060 177.677 -1.617 RESID 181 (N): CA 56.132 56.132 55.836 0.296 RESID 181 (N): CB 38.629 38.629 38.300 0.329 RESID 181 (N): H 7.792 7.792 8.199 -0.407 RESID 182 (Y): N 123.053 123.053 122.682 0.371 RESID 182 (Y): HA 4.108 4.108 4.170 -0.062 RESID 182 (Y): C 176.505 176.505 177.575 -1.070 RESID 182 (Y): CA 60.637 60.637 61.625 -0.988 RESID 182 (Y): CB 40.559 40.559 38.487 2.072 RESID 182 (Y): H 7.791 7.791 7.797 -0.006 RESID 183 (I): N 115.660 115.660 118.474 -2.814 RESID 183 (I): HA 4.360 4.360 3.175 1.185 RESID 183 (I): C 178.560 178.560 177.557 1.003 RESID 183 (I): CA 65.564 65.564 63.270 2.294 RESID 183 (I): CB 37.001 37.001 36.978 0.023 RESID 183 (I): H 8.047 8.047 7.790 0.257 RESID 184 (K): N 118.817 118.817 119.541 -0.724 RESID 184 (K): HA 3.193 3.193 4.170 -0.977 RESID 184 (K): C 179.627 179.627 178.595 1.032 RESID 184 (K): CA 59.318 59.318 59.503 -0.185 RESID 184 (K): CB 31.946 31.946 32.374 -0.428 RESID 184 (K): H 7.138 7.138 7.370 -0.232 RESID 185 (L): N 119.945 119.945 118.962 0.983 RESID 185 (L): HA 4.546 4.546 4.048 0.498 RESID 185 (L): C 179.984 179.984 178.960 1.024 RESID 185 (L): CA 57.394 57.394 57.466 -0.072 RESID 185 (L): CB 42.484 42.484 42.081 0.403 RESID 185 (L): H 7.714 7.714 7.762 -0.048 RESID 186 (L): N 119.830 119.830 119.923 -0.093 RESID 186 (L): HA 3.676 3.676 3.236 0.440 RESID 186 (L): C 173.819 173.819 178.257 -4.438 RESID 186 (L): CA 57.337 57.337 56.953 0.384 RESID 186 (L): CB 42.114 42.114 41.283 0.831 RESID 186 (L): H 8.136 8.136 7.635 0.501 RESID 187 (F): N 114.822 114.822 114.929 -0.107 RESID 187 (F): HA 3.792 3.792 4.411 -0.619 RESID 187 (F): C 176.955 176.955 177.104 -0.149 RESID 187 (F): CA 55.108 55.108 57.642 -2.534 RESID 187 (F): CB 35.306 35.306 37.384 -2.078 RESID 187 (F): H 8.383 8.383 7.496 0.887 RESID 188 (S): N 110.000 110.000 114.686 -4.686 RESID 188 (S): HA 4.315 4.315 4.531 -0.216 RESID 188 (S): C 174.521 174.521 174.738 -0.217 RESID 188 (S): CA 58.577 58.577 59.286 -0.709 RESID 188 (S): CB 64.097 64.097 63.852 0.245 RESID 188 (S): H 7.224 7.224 7.603 -0.379 RESID 189 (R): N 122.611 122.611 121.445 1.166 RESID 189 (R): HA 4.161 4.161 4.628 -0.467 RESID 189 (R): C 174.047 174.047 177.626 -3.579 RESID 189 (R): CA 57.181 57.181 55.021 2.160 RESID 189 (R): CB 31.192 31.192 32.184 -0.993 RESID 189 (R): H 7.250 7.250 8.454 -1.204 RESID 190 (E): N 125.134 125.134 123.332 1.802 RESID 190 (E): HA 3.858 3.858 4.138 -0.280 RESID 190 (E): C 178.013 178.013 178.652 -0.639 RESID 190 (E): CA 59.803 59.803 59.589 0.214 RESID 190 (E): CB 29.301 29.301 29.407 -0.106 RESID 190 (E): H 9.003 9.003 9.111 -0.108 RESID 191 (S): N 112.425 112.425 115.357 -2.932 RESID 191 (S): HA 3.728 3.728 4.102 -0.374 RESID 191 (S): C 175.915 175.915 175.798 0.117 RESID 191 (S): CA 60.694 60.694 61.473 -0.779 RESID 191 (S): H 8.447 8.447 8.703 -0.256 RESID 192 (F): N 126.030 126.030 119.874 6.156 RESID 192 (F): HA 3.455 3.455 5.056 -1.601 RESID 192 (F): C 176.537 176.537 177.511 -0.974 RESID 192 (F): CA 62.399 62.399 59.500 2.899 RESID 192 (F): CB 40.570 40.570 39.923 0.647 RESID 192 (F): H 6.843 6.843 8.306 -1.463 RESID 193 (K): N 118.657 118.657 119.956 -1.299 RESID 193 (K): HA 3.584 3.584 4.041 -0.457 RESID 193 (K): C 179.194 179.194 178.434 0.760 RESID 193 (K): CA 60.325 60.325 59.363 0.962 RESID 193 (K): CB 32.268 32.268 32.362 -0.094 RESID 193 (K): H 8.176 8.176 8.087 0.089 RESID 194 (K): N 113.957 113.957 116.757 -2.800 RESID 194 (K): HA 3.999 3.999 4.281 -0.282 RESID 194 (K): C 177.508 177.508 177.691 -0.183 RESID 194 (K): CA 58.029 58.029 58.101 -0.072 RESID 194 (K): CB 33.705 33.705 33.060 0.645 RESID 194 (K): H 7.980 7.980 7.895 0.085 RESID 195 (T): N 105.020 105.020 109.267 -4.247 RESID 195 (T): HA 4.135 4.135 4.355 -0.220 RESID 195 (T): C 172.172 172.172 175.713 -3.541 RESID 195 (T): CA 60.781 60.781 62.808 -2.027 RESID 195 (T): CB 70.416 70.416 69.763 0.653 RESID 195 (T): H 6.915 6.915 7.314 -0.399 RESID 196 (R): N 120.967 120.967 122.588 -1.621 RESID 196 (R): HA 3.633 3.633 4.193 -0.560 RESID 196 (R): C 174.829 174.829 175.839 -1.010 RESID 196 (R): CA 54.929 54.929 56.782 -1.853 RESID 196 (R): CB 29.579 29.579 30.763 -1.184 RESID 196 (R): H 6.840 6.840 7.496 -0.656 RESID 197 (A): N 125.988 125.988 125.356 0.632 RESID 197 (A): HA 3.620 3.620 4.249 -0.629 RESID 197 (A): C 176.655 176.655 176.704 -0.049 RESID 197 (A): CA 49.903 49.903 51.683 -1.780 RESID 197 (A): CB 19.320 19.320 19.778 -0.458 RESID 197 (A): H 8.141 8.141 8.317 -0.176 RESID 198 (A): N 125.248 125.248 122.352 2.896 RESID 198 (A): HA 4.036 4.036 4.258 -0.222 RESID 198 (A): C 178.829 178.829 178.459 0.370 RESID 198 (A): CA 52.408 52.408 52.111 0.297 RESID 198 (A): CB 18.181 18.181 19.435 -1.254 RESID 198 (A): H 9.117 9.117 8.365 0.752 RESID 199 (E): N 125.038 125.038 125.573 -0.535 RESID 199 (E): HA 4.177 4.177 3.892 0.285 RESID 199 (E): C 178.385 178.385 178.279 0.106 RESID 199 (E): CA 62.031 62.031 59.388 2.643 RESID 199 (E): CB 28.399 28.399 29.055 -0.656 RESID 199 (E): H 9.882 9.882 8.929 0.953 RESID 200 (E): N 114.747 114.747 119.210 -4.463 RESID 200 (E): HA 3.769 3.769 3.913 -0.144 RESID 200 (E): C 178.560 178.560 178.741 -0.181 RESID 200 (E): CA 58.987 58.987 58.972 0.015 RESID 200 (E): CB 28.130 28.130 28.959 -0.829 RESID 200 (E): H 9.287 9.287 8.872 0.415 RESID 201 (H): N 121.036 121.036 117.137 3.899 RESID 201 (H): HA 4.659 4.659 4.453 0.206 RESID 201 (H): C 178.727 178.727 177.250 1.477 RESID 201 (H): CA 57.886 57.886 58.639 -0.753 RESID 201 (H): CB 30.554 30.554 29.872 0.682 RESID 201 (H): H 7.402 7.402 7.518 -0.116 RESID 202 (V): N 124.600 124.600 120.394 4.206 RESID 202 (V): HA 3.822 3.822 3.671 0.151 RESID 202 (V): CA 66.065 66.065 66.403 -0.338 RESID 202 (V): CB 31.630 31.630 31.880 -0.249 RESID 202 (V): H 7.602 7.602 7.517 0.085 RESID 203 (I): N 118.818 118.818 120.515 -1.697 RESID 203 (I): HA 4.718 4.718 3.851 0.867 RESID 203 (I): C 178.344 178.344 177.044 1.300 RESID 203 (I): CA 66.169 66.169 63.360 2.809 RESID 203 (I): CB 32.556 32.556 37.707 -5.151 RESID 203 (I): H 8.037 8.037 7.450 0.587 RESID 204 (A): N 119.499 119.499 120.898 -1.399 RESID 204 (A): HA 3.949 3.949 4.402 -0.453 RESID 204 (A): C 180.157 180.157 179.074 1.083 RESID 204 (A): CA 54.811 54.811 54.198 0.613 RESID 204 (A): CB 18.505 18.505 18.667 -0.162 RESID 204 (A): H 7.783 7.783 8.186 -0.403 RESID 205 (G): N 103.052 103.052 105.281 -2.229 RESID 205 (G): C 176.036 176.036 174.829 1.207 RESID 205 (G): CA 46.224 46.224 44.825 1.399 RESID 205 (G): H 7.631 7.631 7.824 -0.193 RESID 206 (W): N 118.700 118.700 123.045 -4.345 RESID 206 (W): HA 4.512 4.512 4.676 -0.164 RESID 206 (W): CA 58.953 58.953 58.515 0.438 RESID 206 (W): H 7.606 7.606 7.470 0.136 RESID 208 (P): C 175.934 175.934 178.379 -2.445 RESID 208 (P): CA 64.682 64.682 64.784 -0.102 RESID 208 (P): CB 32.811 32.811 31.096 1.715 RESID 209 (K): N 115.918 115.918 116.563 -0.645 RESID 209 (K): HA 4.519 4.519 4.122 0.397 RESID 209 (K): H 7.627 7.627 7.361 0.266 RESID 210 (V): HA 3.551 3.551 4.444 -0.893 RESID 210 (V): C 179.017 179.017 176.551 2.466 RESID 211 (N): N 115.675 115.675 118.482 -2.807 RESID 211 (N): C 174.428 174.428 175.200 -0.772 RESID 211 (N): CA 52.521 52.521 55.053 -2.533 RESID 211 (N): CB 38.698 38.698 39.321 -0.623 RESID 211 (N): H 8.301 8.301 8.037 0.264 N HA C CA CB H RESID 3 (L): 5.958 -0.821 1.026 0.987 -2.567 -0.368 RESID 4 (E): 3.957 0.109 -1.040 -0.266 0.324 -0.813 RESID 5 (I): -4.973 1.368 -1.102 -2.762 2.320 0.206 RESID 6 (C): -3.091 0.205 0.264 0.049 0.561 0.798 RESID 7 (V): -7.831 0.374 -1.218 -0.502 -0.365 0.191 RESID 8 (K): -0.180 -0.057 -0.136 -0.123 0.869 -1.514 RESID 9 (A): 2.980 -0.042 -1.239 -0.580 0.152 0.305 RESID 10 (A): 1.829 -0.379 -1.608 0.462 -2.637 0.483 RESID 11 (V): 4.128 0.103 -1.284 1.207 -1.214 0.373 RESID 12 (G): -0.375 ----- 0.014 -0.684 ----- -0.174 RESID 13 (A): -0.717 0.036 ----- 0.104 ----- 0.065 RESID 14 (P): ----- -0.345 -0.199 1.368 1.326 ----- RESID 15 (N): -7.811 -0.070 -1.376 -0.922 -2.929 -0.119 RESID 16 (I): 2.845 -0.062 -1.443 -1.066 -0.344 0.321 RESID 17 (L): 5.278 -0.536 -2.415 1.568 -0.177 -0.282 RESID 18 (G): 2.997 ----- -1.308 1.484 ----- -0.186 RESID 19 (D): -8.451 -0.305 -0.037 -0.678 3.319 -0.331 RESID 20 (C): 2.144 -0.533 ----- 2.659 ----- -0.017 RESID 21 (P): ----- 0.116 1.560 -0.289 0.180 ----- RESID 22 (F): 17.711 -0.371 1.810 2.964 0.792 2.347 RESID 23 (C): 6.698 1.340 0.931 1.647 2.390 2.381 RESID 24 (Q): 2.500 0.477 1.826 2.061 ----- -0.049 RESID 25 (R): -2.158 0.162 -2.030 ----- ----- -0.209 RESID 26 (V): -0.276 -0.235 -0.764 ----- ----- -0.100 RESID 27 (L): -0.738 -0.202 -0.499 ----- ----- 0.869 RESID 28 (L): -3.122 -0.403 -0.044 ----- ----- 1.079 RESID 29 (S): 0.039 -0.354 -2.077 ----- ----- -0.281 RESID 30 (L): -1.109 -1.015 0.572 ----- ----- 0.321 RESID 31 (E): -3.325 0.802 2.684 -0.256 0.075 0.200 RESID 32 (E): 0.435 -0.221 0.175 0.572 -0.921 0.950 RESID 33 (K): -1.231 -0.258 -1.622 -0.066 0.495 0.006 RESID 34 (K): -0.273 -0.225 -0.495 -0.229 -1.127 -0.326 RESID 35 (I): 1.500 0.021 ----- 1.252 ----- 0.008 RESID 36 (P): ----- -0.780 0.729 0.195 -0.132 ----- RESID 37 (Y): -0.363 0.208 -1.459 -0.200 0.745 0.046 RESID 38 (K): -1.445 -0.139 -1.034 -1.088 1.539 0.062 RESID 39 (S): 0.087 0.382 -0.160 -0.960 ----- -0.183 RESID 40 (H): -4.932 -0.014 3.758 -0.950 -0.972 0.130 RESID 41 (L): 0.895 -0.678 -0.748 0.451 -1.718 0.236 RESID 42 (I): -0.875 -0.016 -0.817 -3.583 1.508 0.091 RESID 43 (N): -0.327 0.044 1.406 -1.940 0.069 0.341 RESID 44 (L): 7.062 -0.303 1.495 1.074 0.689 0.312 RESID 45 (G): -0.338 ----- -0.528 0.007 ----- -0.089 RESID 46 (D): 0.546 -0.104 -2.405 -1.054 -2.397 -1.117 RESID 47 (K): 2.193 -0.545 ----- 0.810 ----- 0.176 RESID 48 (P): ----- 0.007 -0.062 -1.137 -0.042 ----- RESID 49 (Q): 4.565 -0.277 0.156 -0.301 -1.073 0.236 RESID 50 (W): -4.187 -0.156 ----- -1.391 -2.175 -0.386 RESID 51 (F): 5.657 -0.548 -1.941 -2.123 -0.252 -2.135 RESID 52 (L): 1.711 -0.531 0.597 -0.918 -0.729 -0.251 RESID 53 (E): -3.243 -0.224 -1.372 -0.406 -0.177 -0.370 RESID 54 (I): -2.284 1.916 0.131 -7.569 3.703 0.041 RESID 55 (S): 0.161 -0.365 ----- -1.455 ----- -0.282 RESID 56 (P): ----- -0.261 1.293 0.582 -0.085 ----- RESID 57 (E): -1.430 -0.345 0.465 0.195 -0.439 0.279 RESID 58 (G): 1.330 ----- -0.880 -0.047 ----- 0.487 RESID 59 (K): -1.049 -0.307 -0.070 0.790 1.896 -1.362 RESID 60 (V): -6.666 -0.485 ----- -0.819 ----- 0.194 RESID 61 (P): ----- 0.202 -0.846 -1.177 ----- ----- RESID 62 (V): -0.428 -1.200 0.436 1.699 -0.658 -0.965 RESID 63 (V): 5.453 0.631 -1.773 -1.208 0.516 1.199 RESID 64 (K): 2.045 -0.898 -0.399 -0.396 -2.347 -0.557 RESID 65 (I): 1.129 -0.267 -0.996 -0.939 -2.863 0.336 RESID 66 (D): -1.240 ----- -0.698 0.629 -1.222 -0.000 RESID 67 (D): 2.362 -0.204 -0.447 -0.478 0.501 -0.324 RESID 68 (K): 1.316 0.437 -0.657 -0.243 0.669 -0.108 RESID 69 (W): 0.467 -0.801 1.021 2.187 -1.961 1.190 RESID 70 (V): 6.369 -0.336 -1.281 1.718 -1.018 1.255 RESID 71 (A): 5.030 0.242 0.048 -0.978 1.626 -0.251 RESID 72 (D): -9.376 -0.619 0.262 2.891 -1.307 -0.186 RESID 73 (S): 4.533 0.582 -1.049 3.026 -33.147 0.783 RESID 74 (D): -1.119 -0.348 0.816 0.986 -0.017 -0.509 RESID 75 (V): 7.148 -0.625 2.238 1.338 -2.680 0.186 RESID 76 (I): -2.355 -0.874 2.197 3.898 1.502 0.797 RESID 77 (V): -6.579 -0.282 0.944 1.860 -1.703 0.680 RESID 78 (G): -0.307 ----- 0.332 -0.422 ----- -0.249 RESID 79 (I): 1.322 -0.093 1.050 0.826 ----- -0.165 RESID 80 (L): -3.423 -0.261 0.277 -0.300 0.091 0.875 RESID 81 (E): 0.369 -0.375 -1.731 -0.955 0.132 -0.642 RESID 82 (E): -2.377 -0.216 1.135 -0.102 0.263 -0.149 RESID 83 (K): -1.003 -0.415 0.770 2.379 1.115 0.637 RESID 84 (N): -4.191 -0.017 ----- 0.906 ----- 0.055 RESID 85 (P): ----- 0.126 ----- ----- ----- ----- RESID 88 (P): ----- -0.108 1.239 0.573 -0.919 ----- RESID 89 (L): 0.478 -0.122 -0.215 -1.060 2.459 1.256 RESID 90 (A): -1.478 -0.387 0.499 1.594 0.960 -1.010 RESID 91 (T): 3.842 -0.266 ----- 1.671 ----- 1.115 RESID 92 (P): ----- 0.295 ----- ----- ----- ----- RESID 93 (P): ----- -0.370 0.438 2.857 -0.534 ----- RESID 94 (E): -1.220 0.035 -1.493 -0.646 -0.988 1.255 RESID 95 (F): 0.004 0.858 -1.787 -5.337 2.116 0.436 RESID 96 (A): -0.316 -0.406 -0.256 0.801 0.449 -0.550 RESID 97 (S): -5.976 0.283 -1.659 -3.540 1.322 1.016 RESID 98 (V): 3.025 -0.296 -2.018 -1.399 -1.245 -0.728 RESID 99 (G): 5.404 ----- 1.529 -2.247 ----- 0.380 RESID 100 (S): 0.338 -0.448 0.508 1.303 0.760 -0.082 RESID 101 (K): -1.082 0.254 0.327 -2.292 -1.223 1.557 RESID 102 (I): 2.886 0.363 0.287 5.012 ----- 0.510 RESID 103 (F): -1.711 ----- ----- 0.004 ----- 1.520 RESID 104 (P): ----- -0.533 1.135 0.863 -0.945 ----- RESID 105 (S): -2.694 -0.196 0.504 1.020 ----- -0.100 RESID 106 (F): 9.207 -0.242 -2.317 0.892 -0.838 1.020 RESID 107 (V): 0.706 -1.681 -0.791 -0.115 -0.200 0.228 RESID 108 (K): -5.082 -0.416 0.238 -0.317 0.144 -0.405 RESID 109 (F): -0.638 0.420 0.328 -3.109 0.335 -0.591 RESID 110 (L): 4.309 -1.106 -1.570 0.705 -2.010 0.715 RESID 111 (K): -2.737 -0.852 -0.799 0.460 -0.748 -0.577 RESID 112 (S): -0.582 -0.537 3.006 1.212 -1.294 -0.774 RESID 113 (K): 2.613 0.041 -1.194 -0.745 0.654 0.424 RESID 114 (D): -1.778 0.321 ----- -2.813 ----- 0.482 RESID 115 (P): ----- 0.018 1.144 0.543 2.058 ----- RESID 116 (N): -6.517 0.157 1.005 -0.110 1.235 0.118 RESID 117 (D): -5.444 -0.480 ----- -1.106 ----- -0.232 RESID 118 (G): 0.660 ----- 0.900 -1.744 ----- -0.307 RESID 119 (T): 0.452 -0.085 3.477 -0.526 0.272 0.664 RESID 120 (E): 5.331 -0.698 -0.915 0.655 ----- 0.770 RESID 121 (Q): -0.267 0.149 -0.019 1.901 -1.471 -0.102 RESID 122 (A): -2.599 0.038 1.509 -0.140 -0.196 0.246 RESID 123 (L): -0.542 0.115 -0.237 0.120 -0.860 -0.225 RESID 124 (L): 0.717 -0.175 0.275 0.264 -0.030 0.920 RESID 125 (E): 0.369 -0.201 -3.004 0.494 3.637 0.705 RESID 126 (E): -1.412 0.476 1.334 0.168 -0.130 -0.760 RESID 127 (L): 2.672 -0.248 0.152 1.250 0.477 0.103 RESID 128 (K): 1.272 -0.158 1.210 0.130 -0.092 1.262 RESID 129 (A): 0.985 0.026 1.413 -0.150 -0.731 0.324 RESID 130 (L): 2.211 -0.035 -1.464 -0.180 -0.656 -0.040 RESID 131 (D): 1.572 -0.191 -0.788 1.282 3.334 0.239 RESID 132 (G): -4.805 ----- 0.305 -0.284 ----- 0.343 RESID 133 (H): 0.698 -0.273 0.117 0.583 1.134 0.126 RESID 134 (L): -0.415 0.112 0.034 -1.326 0.931 -0.065 RESID 135 (K): 1.800 -1.018 -1.284 0.888 0.752 0.035 RESID 136 (V): -7.217 0.108 -1.345 -2.098 1.661 -1.254 RESID 137 (H): 1.262 -0.011 -3.276 -2.586 -1.283 0.342 RESID 138 (G): -3.670 ----- ----- 0.048 ----- -1.114 RESID 139 (P): ----- 0.231 -0.930 2.158 2.194 ----- RESID 140 (F): 1.819 0.592 -1.713 -2.222 -0.380 0.261 RESID 141 (I): -3.048 1.932 0.352 3.939 -2.321 0.327 RESID 142 (A): -2.177 0.337 -1.002 -4.186 -0.058 1.402 RESID 143 (G): 6.169 ----- -0.119 0.486 ----- -0.679 RESID 144 (E): 3.520 -0.578 0.853 1.633 -2.059 0.038 RESID 145 (K): 0.598 -0.166 -0.153 -0.906 -0.530 0.038 RESID 146 (I): 3.401 -0.819 -2.061 -0.485 2.491 -1.023 RESID 147 (T): -3.361 -0.217 -0.986 0.900 ----- 1.499 RESID 148 (A): 0.940 1.181 -1.150 0.241 0.287 1.015 RESID 149 (V): 0.331 0.981 -0.875 -1.165 -0.380 0.640 RESID 150 (D): 0.051 0.086 -1.299 -0.381 ----- -0.343 RESID 151 (L): -4.175 0.050 -2.109 -1.569 -2.745 -0.890 RESID 152 (S): -5.914 -0.249 1.406 -2.883 0.311 -0.111 RESID 153 (L): -2.955 -0.708 0.779 -0.637 0.339 0.406 RESID 154 (A): -0.745 0.185 ----- 0.836 ----- 0.543 RESID 155 (P): ----- 0.011 0.517 1.023 2.157 ----- RESID 156 (K): -4.667 -0.157 -0.174 2.569 1.671 -0.906 RESID 157 (L): -1.672 0.610 -0.738 -0.589 -0.268 0.855 RESID 158 (Y): 3.671 0.320 -1.934 -0.065 1.199 0.611 RESID 159 (H): -0.447 0.695 -1.397 3.698 3.242 0.294 RESID 160 (L): -2.874 0.085 3.455 0.143 1.285 -0.706 RESID 161 (E): 0.348 -0.135 1.337 0.580 -0.054 0.406 RESID 162 (V): -0.489 -0.286 1.339 -0.353 1.127 0.776 RESID 163 (A): -1.976 0.056 1.071 0.506 -0.913 1.529 RESID 164 (L): -3.226 -0.141 2.209 0.643 -2.586 0.153 RESID 165 (G): 1.441 ----- -1.222 0.914 ----- -0.078 RESID 166 (H): -1.470 ----- -0.763 0.361 -0.057 -0.129 RESID 167 (F): -6.880 -0.491 0.805 1.832 -1.826 0.706 RESID 168 (K): -6.879 0.173 -0.215 -0.704 1.644 -0.810 RESID 169 (N): -2.190 -0.020 -0.902 -0.292 -1.264 -1.265 RESID 170 (W): -7.860 0.443 ----- 1.510 ----- -0.879 RESID 171 (P): ----- 0.360 ----- ----- ----- ----- RESID 172 (I): -1.106 0.409 ----- ----- ----- -0.387 RESID 173 (P): ----- -0.340 -0.248 1.808 -0.028 ----- RESID 174 (D): -0.021 -0.482 -1.315 -0.486 0.535 -0.920 RESID 175 (N): -5.190 -0.174 1.150 -1.229 -1.517 -0.594 RESID 176 (L): 4.980 -0.341 0.192 -0.053 -1.841 -0.306 RESID 177 (T): -8.994 -0.380 0.534 -2.274 -0.110 -0.965 RESID 178 (H): 2.992 -0.279 1.204 -0.562 -1.255 0.615 RESID 179 (V): 3.327 -0.400 -0.226 1.329 -0.367 0.677 RESID 180 (L): -2.987 -0.115 1.328 0.104 -0.851 -0.130 RESID 181 (N): 1.407 -0.190 -1.617 0.296 0.329 -0.407 RESID 182 (Y): 0.371 -0.062 -1.070 -0.988 2.072 -0.006 RESID 183 (I): -2.814 1.185 1.003 2.294 0.023 0.257 RESID 184 (K): -0.724 -0.977 1.032 -0.185 -0.428 -0.232 RESID 185 (L): 0.983 0.498 1.024 -0.072 0.403 -0.048 RESID 186 (L): -0.093 0.440 -4.438 0.384 0.831 0.501 RESID 187 (F): -0.107 -0.619 -0.149 -2.534 -2.078 0.887 RESID 188 (S): -4.686 -0.216 -0.217 -0.709 0.245 -0.379 RESID 189 (R): 1.166 -0.467 -3.579 2.160 -0.993 -1.204 RESID 190 (E): 1.802 -0.280 -0.639 0.214 -0.106 -0.108 RESID 191 (S): -2.932 -0.374 0.117 -0.779 ----- -0.256 RESID 192 (F): 6.156 -1.601 -0.974 2.899 0.647 -1.463 RESID 193 (K): -1.299 -0.457 0.760 0.962 -0.094 0.089 RESID 194 (K): -2.800 -0.282 -0.183 -0.072 0.645 0.085 RESID 195 (T): -4.247 -0.220 -3.541 -2.027 0.653 -0.399 RESID 196 (R): -1.621 -0.560 -1.010 -1.853 -1.184 -0.656 RESID 197 (A): 0.632 -0.629 -0.049 -1.780 -0.458 -0.176 RESID 198 (A): 2.896 -0.222 0.370 0.297 -1.254 0.752 RESID 199 (E): -0.535 0.285 0.106 2.643 -0.656 0.953 RESID 200 (E): -4.463 -0.144 -0.181 0.015 -0.829 0.415 RESID 201 (H): 3.899 0.206 1.477 -0.753 0.682 -0.116 RESID 202 (V): 4.206 0.151 ----- -0.338 -0.249 0.085 RESID 203 (I): -1.697 0.867 1.300 2.809 -5.151 0.587 RESID 204 (A): -1.399 -0.453 1.083 0.613 -0.162 -0.403 RESID 205 (G): -2.229 ----- 1.207 1.399 ----- -0.193 RESID 206 (W): -4.345 -0.164 ----- 0.438 ----- 0.136 RESID 208 (P): ----- ----- -2.445 -0.102 1.715 ----- RESID 209 (K): -0.645 0.397 ----- ----- ----- 0.266 RESID 210 (V): ----- -0.893 2.466 ----- ----- ----- RESID 211 (N): -2.807 ----- -0.772 -2.533 -0.623 0.264 DATA CS_STAT_INFO N RMS: 3.700 ppm Count: 188 Average Difference: 0.274 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 212 Average Difference: 0.075 +/- 0.517 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 185 Average Difference: 0.153 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.623 ppm Count: 195 Average Difference: -0.038 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 3.007 ppm Count: 159 Average Difference: 0.294 +/- 3.002 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 188 Average Difference: -0.088 +/- 0.692 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.865 -1.017 RESID 2 (A): C 173.222 173.222 176.501 -3.279 RESID 2 (A): CA 51.367 51.367 51.516 -0.149 RESID 2 (A): CB 17.444 17.444 19.977 -2.533 RESID 3 (L): N 122.319 122.319 117.397 4.922 RESID 3 (L): HA 4.444 4.444 5.253 -0.809 RESID 3 (L): C 175.857 175.857 175.281 0.576 RESID 3 (L): CA 55.803 55.803 53.698 2.105 RESID 3 (L): CB 42.463 42.463 45.320 -2.857 RESID 3 (L): H 8.213 8.213 7.872 0.341 RESID 4 (E): N 122.191 122.191 117.954 4.237 RESID 4 (E): HA 5.388 5.388 5.195 0.193 RESID 4 (E): C 174.434 174.434 175.393 -0.959 RESID 4 (E): CA 54.926 54.926 55.301 -0.375 RESID 4 (E): CB 33.875 33.875 33.552 0.323 RESID 4 (E): H 7.559 7.559 8.273 -0.714 RESID 5 (I): N 118.743 118.743 123.008 -4.265 RESID 5 (I): HA 5.698 5.698 4.541 1.157 RESID 5 (I): C 173.632 173.632 174.650 -1.018 RESID 5 (I): CA 57.956 57.956 60.403 -2.447 RESID 5 (I): CB 42.474 42.474 40.539 1.935 RESID 5 (I): H 8.926 8.926 8.842 0.084 RESID 6 (C): N 124.294 124.294 127.467 -3.173 RESID 6 (C): HA 5.635 5.635 5.524 0.111 RESID 6 (C): C 174.149 174.149 174.038 0.111 RESID 6 (C): CA 57.738 57.738 57.501 0.237 RESID 6 (C): CB 29.415 29.415 28.766 0.649 RESID 6 (C): H 9.212 9.212 8.748 0.464 RESID 7 (V): N 112.896 112.896 119.038 -6.142 RESID 7 (V): HA 5.021 5.021 4.613 0.408 RESID 7 (V): C 172.892 172.892 173.843 -0.951 RESID 7 (V): CA 58.150 58.150 59.067 -0.917 RESID 7 (V): CB 35.177 35.177 35.421 -0.244 RESID 7 (V): H 8.603 8.603 8.841 -0.238 RESID 8 (K): N 122.147 122.147 122.309 -0.162 RESID 8 (K): HA 4.180 4.180 4.424 -0.244 RESID 8 (K): C 176.317 176.317 176.226 0.091 RESID 8 (K): CA 57.123 57.123 56.430 0.693 RESID 8 (K): CB 33.884 33.884 33.053 0.831 RESID 8 (K): H 7.056 7.056 8.003 -0.947 RESID 9 (A): N 131.173 131.173 129.029 2.144 RESID 9 (A): HA 4.375 4.375 4.358 0.017 RESID 9 (A): C 176.185 176.185 177.361 -1.176 RESID 9 (A): CA 50.563 50.563 51.542 -0.979 RESID 9 (A): CB 19.909 19.909 19.680 0.229 RESID 9 (A): H 8.522 8.522 8.229 0.293 RESID 10 (A): N 123.972 123.972 122.583 1.389 RESID 10 (A): HA 3.816 3.816 4.258 -0.442 RESID 10 (A): C 175.228 175.228 177.629 -2.401 RESID 10 (A): CA 52.434 52.434 51.589 0.845 RESID 10 (A): CB 16.315 16.315 19.279 -2.964 RESID 10 (A): H 8.300 8.300 7.705 0.595 RESID 11 (V): N 126.998 126.998 123.631 3.367 RESID 11 (V): HA 4.015 4.015 3.742 0.273 RESID 11 (V): C 176.595 176.595 176.721 -0.126 RESID 11 (V): CA 65.137 65.137 64.143 0.994 RESID 11 (V): CB 30.902 30.902 31.575 -0.673 RESID 11 (V): H 8.891 8.891 8.019 0.872 RESID 12 (G): N 115.319 115.319 114.108 1.211 RESID 12 (G): C 173.856 173.856 173.509 0.347 RESID 12 (G): CA 44.932 44.932 44.863 0.069 RESID 12 (G): H 8.724 8.724 8.639 0.085 RESID 13 (A): N 122.777 122.777 123.134 -0.357 RESID 13 (A): HA 4.606 4.606 4.641 -0.035 RESID 13 (A): CA 50.275 50.275 50.600 -0.325 RESID 13 (A): H 7.484 7.484 7.471 0.013 RESID 14 (P): HA 4.210 4.210 4.459 -0.249 RESID 14 (P): C 175.142 175.142 175.463 -0.321 RESID 14 (P): CA 64.241 64.241 62.548 1.693 RESID 14 (P): CB 32.002 32.002 30.104 1.898 RESID 15 (N): N 113.015 113.015 117.065 -4.050 RESID 15 (N): HA 4.669 4.669 4.811 -0.142 RESID 15 (N): C 173.734 173.734 174.508 -0.774 RESID 15 (N): CA 52.463 52.463 53.033 -0.570 RESID 15 (N): CB 38.029 38.029 40.353 -2.324 RESID 15 (N): H 8.118 8.118 8.101 0.017 RESID 16 (I): N 123.096 123.096 117.846 5.250 RESID 16 (I): HA 4.120 4.120 4.322 -0.202 RESID 16 (I): C 173.791 173.791 173.887 -0.096 RESID 16 (I): CA 59.097 59.097 59.959 -0.862 RESID 16 (I): CB 39.026 39.026 41.174 -2.148 RESID 16 (I): H 8.103 8.103 7.322 0.781 RESID 17 (L): N 127.361 127.361 123.680 3.681 RESID 17 (L): HA 3.671 3.671 4.273 -0.602 RESID 17 (L): C 174.960 174.960 176.930 -1.970 RESID 17 (L): CA 57.165 57.165 55.505 1.660 RESID 17 (L): CB 42.017 42.017 42.190 -0.173 RESID 17 (L): H 8.164 8.164 8.509 -0.345 RESID 18 (G): N 111.499 111.499 108.231 3.268 RESID 18 (G): C 171.844 171.844 174.173 -2.329 RESID 18 (G): CA 44.740 44.740 43.474 1.266 RESID 18 (G): H 7.777 7.777 7.922 -0.145 RESID 19 (D): N 111.392 111.392 118.281 -6.889 RESID 19 (D): HA 4.434 4.434 4.245 0.189 RESID 19 (D): C 175.221 175.221 174.645 0.576 RESID 19 (D): CA 53.177 53.177 53.203 -0.026 RESID 19 (D): CB 43.313 43.313 37.911 5.402 RESID 19 (D): H 8.337 8.337 8.459 -0.122 RESID 20 (C): N 125.162 125.162 120.570 4.592 RESID 20 (C): HA 4.515 4.515 5.030 -0.515 RESID 20 (C): CA 58.197 58.197 55.897 2.300 RESID 20 (C): H 7.851 7.851 7.849 0.002 RESID 21 (P): HA 4.025 4.025 4.616 -0.591 RESID 21 (P): C 178.610 178.610 177.948 0.662 RESID 21 (P): CA 64.429 64.429 65.329 -0.900 RESID 21 (P): CB 31.806 31.806 32.116 -0.310 RESID 22 (F): N 130.369 130.369 114.212 16.157 RESID 22 (F): HA 4.170 4.170 4.478 -0.308 RESID 22 (F): C 178.858 178.858 177.612 1.246 RESID 22 (F): CA 61.118 61.118 58.840 2.278 RESID 22 (F): CB 37.816 37.816 37.354 0.462 RESID 22 (F): H 9.171 9.171 7.988 1.183 RESID 23 (C): N 126.329 126.329 118.682 7.647 RESID 23 (C): HA 5.487 5.487 4.143 1.344 RESID 23 (C): C 177.495 177.495 176.842 0.653 RESID 23 (C): CA 64.160 64.160 62.383 1.777 RESID 23 (C): CB 29.302 29.302 26.451 2.851 RESID 23 (C): H 10.200 10.200 7.845 2.355 RESID 24 (Q): N 119.585 119.585 117.382 2.203 RESID 24 (Q): HA 4.694 4.694 4.128 0.566 RESID 24 (Q): C 180.149 180.149 178.444 1.705 RESID 24 (Q): CA 59.793 59.793 58.453 1.340 RESID 24 (Q): H 8.490 8.490 7.999 0.491 RESID 25 (R): N 118.568 118.568 119.384 -0.816 RESID 25 (R): HA 4.289 4.289 4.119 0.170 RESID 25 (R): C 176.331 176.331 178.676 -2.345 RESID 25 (R): H 7.476 7.476 7.581 -0.105 RESID 26 (V): N 118.806 118.806 119.599 -0.793 RESID 26 (V): HA 3.658 3.658 3.732 -0.074 RESID 26 (V): C 176.818 176.818 178.001 -1.183 RESID 26 (V): H 7.165 7.165 7.530 -0.365 RESID 27 (L): N 119.846 119.846 120.110 -0.264 RESID 27 (L): HA 3.688 3.688 3.847 -0.159 RESID 27 (L): C 178.651 178.651 178.950 -0.299 RESID 27 (L): H 8.147 8.147 7.294 0.853 RESID 28 (L): N 117.145 117.145 118.570 -1.425 RESID 28 (L): HA 3.681 3.681 3.757 -0.076 RESID 28 (L): C 178.526 178.526 179.660 -1.134 RESID 28 (L): H 9.178 9.178 7.660 1.518 RESID 29 (S): N 114.735 114.735 115.749 -1.014 RESID 29 (S): HA 3.757 3.757 4.192 -0.435 RESID 29 (S): C 174.586 174.586 176.518 -1.932 RESID 29 (S): H 7.258 7.258 7.463 -0.205 RESID 30 (L): N 120.722 120.722 122.403 -1.681 RESID 30 (L): HA 3.102 3.102 4.250 -1.148 RESID 30 (L): C 179.040 179.040 178.791 0.249 RESID 30 (L): H 7.821 7.821 7.474 0.347 RESID 31 (E): N 115.934 115.934 118.811 -2.877 RESID 31 (E): HA 4.937 4.937 4.193 0.744 RESID 31 (E): C 181.549 181.549 178.550 2.999 RESID 31 (E): CA 58.679 58.679 58.746 -0.067 RESID 31 (E): CB 29.437 29.437 29.386 0.051 RESID 31 (E): H 8.321 8.321 8.117 0.204 RESID 32 (E): N 118.896 118.896 118.265 0.631 RESID 32 (E): HA 3.933 3.933 4.177 -0.244 RESID 32 (E): C 178.135 178.135 178.553 -0.418 RESID 32 (E): CA 58.963 58.963 58.211 0.752 RESID 32 (E): CB 28.669 28.669 29.643 -0.974 RESID 32 (E): H 8.709 8.709 7.710 0.999 RESID 33 (K): N 114.721 114.721 116.853 -2.132 RESID 33 (K): HA 4.072 4.072 4.236 -0.164 RESID 33 (K): C 174.459 174.459 175.795 -1.336 RESID 33 (K): CA 56.231 56.231 56.205 0.026 RESID 33 (K): CB 33.877 33.877 32.730 1.147 RESID 33 (K): H 7.491 7.491 7.776 -0.285 RESID 34 (K): N 116.758 116.758 115.877 0.881 RESID 34 (K): HA 3.776 3.776 4.005 -0.229 RESID 34 (K): C 175.711 175.711 176.021 -0.310 RESID 34 (K): CA 56.894 56.894 56.925 -0.031 RESID 34 (K): CB 28.836 28.836 29.970 -1.134 RESID 34 (K): H 7.663 7.663 7.357 0.306 RESID 35 (I): N 122.098 122.098 120.453 1.645 RESID 35 (I): HA 4.304 4.304 4.354 -0.050 RESID 35 (I): CA 58.622 58.622 58.345 0.277 RESID 35 (I): H 8.080 8.080 7.558 0.522 RESID 36 (P): HA 3.630 3.630 4.501 -0.871 RESID 36 (P): C 176.140 176.140 175.432 0.708 RESID 36 (P): CA 62.719 62.719 62.606 0.113 RESID 36 (P): CB 32.369 32.369 32.437 -0.068 RESID 37 (Y): N 116.131 116.131 116.612 -0.481 RESID 37 (Y): HA 5.330 5.330 5.186 0.144 RESID 37 (Y): C 173.387 173.387 174.381 -0.994 RESID 37 (Y): CA 55.470 55.470 55.740 -0.270 RESID 37 (Y): CB 41.591 41.591 41.287 0.304 RESID 37 (Y): H 7.800 7.800 7.626 0.174 RESID 38 (K): N 121.946 121.946 122.135 -0.189 RESID 38 (K): HA 4.431 4.431 4.690 -0.259 RESID 38 (K): C 174.738 174.738 175.696 -0.958 RESID 38 (K): CA 54.361 54.361 54.657 -0.296 RESID 38 (K): CB 34.923 34.923 33.438 1.485 RESID 38 (K): H 8.503 8.503 8.472 0.031 RESID 39 (S): N 120.077 120.077 120.581 -0.504 RESID 39 (S): HA 5.385 5.385 4.936 0.449 RESID 39 (S): C 173.918 173.918 174.251 -0.333 RESID 39 (S): CA 56.397 56.397 57.831 -1.434 RESID 39 (S): H 8.582 8.582 8.926 -0.344 RESID 40 (H): N 122.433 122.433 127.710 -5.277 RESID 40 (H): HA 4.869 4.869 4.889 -0.020 RESID 40 (H): C 177.411 177.411 173.634 3.777 RESID 40 (H): CA 54.135 54.135 55.042 -0.907 RESID 40 (H): CB 31.834 31.834 32.457 -0.623 RESID 40 (H): H 9.181 9.181 8.885 0.296 RESID 41 (L): N 124.941 124.941 126.120 -1.179 RESID 41 (L): HA 4.212 4.212 4.791 -0.579 RESID 41 (L): C 176.019 176.019 176.720 -0.701 RESID 41 (L): CA 54.091 54.091 53.926 0.165 RESID 41 (L): CB 41.484 41.484 42.889 -1.405 RESID 41 (L): H 8.962 8.962 8.795 0.167 RESID 42 (I): N 125.196 125.196 125.594 -0.398 RESID 42 (I): HA 3.872 3.872 4.014 -0.142 RESID 42 (I): C 174.635 174.635 175.044 -0.409 RESID 42 (I): CA 57.216 57.216 60.816 -3.600 RESID 42 (I): CB 39.117 39.117 38.411 0.706 RESID 42 (I): H 9.004 9.004 8.934 0.070 RESID 43 (N): N 127.683 127.683 127.312 0.371 RESID 43 (N): HA 4.656 4.656 4.562 0.094 RESID 43 (N): C 176.253 176.253 174.972 1.281 RESID 43 (N): CA 50.962 50.962 52.741 -1.779 RESID 43 (N): CB 36.858 36.858 37.297 -0.439 RESID 43 (N): H 8.886 8.886 8.704 0.182 RESID 44 (L): N 125.852 125.852 121.808 4.044 RESID 44 (L): HA 3.699 3.699 4.048 -0.349 RESID 44 (L): C 177.784 177.784 177.136 0.648 RESID 44 (L): CA 56.673 56.673 55.496 1.177 RESID 44 (L): CB 40.064 40.064 39.658 0.406 RESID 44 (L): H 8.334 8.334 8.082 0.252 RESID 45 (G): N 105.251 105.251 105.435 -0.184 RESID 45 (G): C 173.363 173.363 174.188 -0.825 RESID 45 (G): CA 45.032 45.032 44.596 0.436 RESID 45 (G): H 8.057 8.057 8.160 -0.103 RESID 46 (D): N 122.673 122.673 120.057 2.616 RESID 46 (D): HA 4.514 4.514 4.384 0.130 RESID 46 (D): C 173.785 173.785 175.450 -1.665 RESID 46 (D): CA 52.786 52.786 54.509 -1.723 RESID 46 (D): CB 39.985 39.985 41.087 -1.102 RESID 46 (D): H 7.352 7.352 8.114 -0.762 RESID 47 (K): N 123.186 123.186 126.371 -3.185 RESID 47 (K): HA 3.955 3.955 4.596 -0.641 RESID 47 (K): CA 55.241 55.241 53.120 2.121 RESID 47 (K): H 8.417 8.417 8.245 0.172 RESID 48 (P): HA 4.450 4.450 4.496 -0.046 RESID 48 (P): C 177.591 177.591 177.546 0.045 RESID 48 (P): CA 61.590 61.590 62.543 -0.953 RESID 48 (P): CB 32.544 32.544 32.926 -0.382 RESID 49 (Q): N 123.601 123.601 120.011 3.590 RESID 49 (Q): HA 3.692 3.692 4.109 -0.417 RESID 49 (Q): C 178.311 178.311 177.927 0.384 RESID 49 (Q): CA 59.294 59.294 59.435 -0.141 RESID 49 (Q): CB 27.497 27.497 28.367 -0.870 RESID 49 (Q): H 8.874 8.874 8.846 0.028 RESID 50 (W): N 114.994 114.994 118.719 -3.725 RESID 50 (W): HA 4.132 4.132 4.242 -0.110 RESID 50 (W): CA 58.508 58.508 60.044 -1.536 RESID 50 (W): CB 26.997 26.997 29.373 -2.376 RESID 50 (W): H 7.970 7.970 8.552 -0.582 RESID 51 (F): N 122.480 122.480 117.131 5.349 RESID 51 (F): HA 3.400 3.400 3.966 -0.566 RESID 51 (F): C 175.345 175.345 177.409 -2.064 RESID 51 (F): CA 59.355 59.355 60.990 -1.635 RESID 51 (F): CB 38.476 38.476 38.586 -0.110 RESID 51 (F): H 5.898 5.898 7.931 -2.033 RESID 52 (L): N 120.486 120.486 121.815 -1.329 RESID 52 (L): HA 3.506 3.506 4.089 -0.583 RESID 52 (L): C 178.694 178.694 177.962 0.732 RESID 52 (L): CA 55.953 55.953 57.406 -1.453 RESID 52 (L): CB 40.775 40.775 41.712 -0.938 RESID 52 (L): H 7.023 7.023 7.721 -0.698 RESID 53 (E): N 115.068 115.068 118.121 -3.053 RESID 53 (E): HA 3.744 3.744 4.011 -0.267 RESID 53 (E): C 177.190 177.190 178.463 -1.273 RESID 53 (E): CA 58.228 58.228 58.601 -0.373 RESID 53 (E): CB 29.441 29.441 29.603 -0.162 RESID 53 (E): H 7.178 7.178 7.766 -0.588 RESID 54 (I): N 115.822 115.822 117.542 -1.720 RESID 54 (I): HA 3.991 3.991 3.245 0.746 RESID 54 (I): C 176.523 176.523 176.230 0.293 RESID 54 (I): CA 55.349 55.349 63.198 -7.849 RESID 54 (I): CB 41.426 41.426 37.985 3.441 RESID 54 (I): H 6.613 6.613 7.027 -0.414 RESID 55 (S): N 113.054 113.054 113.858 -0.804 RESID 55 (S): HA 4.421 4.421 4.699 -0.278 RESID 55 (S): CA 53.131 53.131 55.009 -1.878 RESID 55 (S): H 7.349 7.349 7.803 -0.454 RESID 56 (P): HA 4.253 4.253 4.488 -0.235 RESID 56 (P): C 178.505 178.505 177.366 1.139 RESID 56 (P): CA 64.897 64.897 64.413 0.484 RESID 56 (P): CB 32.053 32.053 32.105 -0.052 RESID 57 (E): N 114.958 114.958 116.734 -1.776 RESID 57 (E): HA 4.143 4.143 4.455 -0.312 RESID 57 (E): C 177.257 177.257 177.562 -0.305 RESID 57 (E): CA 56.067 56.067 55.841 0.226 RESID 57 (E): CB 29.651 29.651 30.413 -0.762 RESID 57 (E): H 8.398 8.398 8.494 -0.096 RESID 58 (G): N 109.464 109.464 109.230 0.234 RESID 58 (G): C 173.105 173.105 174.172 -1.067 RESID 58 (G): CA 46.463 46.463 46.496 -0.033 RESID 58 (G): H 8.425 8.425 8.014 0.411 RESID 59 (K): N 117.040 117.040 122.015 -4.975 RESID 59 (K): HA 4.298 4.298 4.495 -0.197 RESID 59 (K): C 175.997 175.997 175.266 0.731 RESID 59 (K): CA 56.030 56.030 55.542 0.488 RESID 59 (K): CB 34.302 34.302 31.578 2.724 RESID 59 (K): H 6.747 6.747 7.564 -0.817 RESID 60 (V): N 109.975 109.975 116.064 -6.089 RESID 60 (V): HA 4.318 4.318 4.769 -0.451 RESID 60 (V): CA 58.159 58.159 58.070 0.089 RESID 60 (V): H 7.883 7.883 7.381 0.502 RESID 61 (P): HA 5.202 5.202 4.909 0.293 RESID 61 (P): C 175.919 175.919 176.085 -0.166 RESID 61 (P): CA 61.583 61.583 62.500 -0.917 RESID 62 (V): N 113.035 113.035 118.138 -5.103 RESID 62 (V): HA 3.963 3.963 4.793 -0.830 RESID 62 (V): C 174.919 174.919 174.984 -0.065 RESID 62 (V): CA 60.500 60.500 60.580 -0.080 RESID 62 (V): CB 35.179 35.179 35.876 -0.697 RESID 62 (V): H 7.569 7.569 8.458 -0.889 RESID 63 (V): N 124.000 124.000 123.116 0.884 RESID 63 (V): HA 5.307 5.307 4.606 0.701 RESID 63 (V): C 172.715 172.715 174.520 -1.805 RESID 63 (V): CA 59.545 59.545 60.699 -1.154 RESID 63 (V): CB 35.907 35.907 33.057 2.850 RESID 63 (V): H 9.122 9.122 8.540 0.582 RESID 64 (K): N 130.388 130.388 129.119 1.269 RESID 64 (K): HA 4.067 4.067 5.006 -0.939 RESID 64 (K): C 174.781 174.781 175.571 -0.790 RESID 64 (K): CA 54.922 54.922 55.165 -0.243 RESID 64 (K): CB 30.886 30.886 32.976 -2.090 RESID 64 (K): H 8.208 8.208 8.671 -0.463 RESID 65 (I): N 128.922 128.922 128.610 0.312 RESID 65 (I): HA 4.019 4.019 4.225 -0.206 RESID 65 (I): C 174.635 174.635 175.217 -0.582 RESID 65 (I): CA 59.785 59.785 61.416 -1.631 RESID 65 (I): CB 35.970 35.970 37.685 -1.715 RESID 65 (I): H 8.626 8.626 8.752 -0.126 RESID 66 (D): N 127.369 127.369 129.029 -1.660 RESID 66 (D): C 174.467 174.467 175.469 -1.002 RESID 66 (D): CA 56.148 56.148 55.507 0.641 RESID 66 (D): CB 38.893 38.893 39.840 -0.947 RESID 66 (D): H 8.866 8.866 9.100 -0.234 RESID 67 (D): N 113.944 113.944 113.977 -0.033 RESID 67 (D): HA 4.070 4.070 4.411 -0.341 RESID 67 (D): C 174.427 174.427 174.753 -0.326 RESID 67 (D): CA 55.156 55.156 55.508 -0.352 RESID 67 (D): CB 40.421 40.421 40.654 -0.233 RESID 67 (D): H 8.434 8.434 8.786 -0.352 RESID 68 (K): N 119.956 119.956 118.978 0.978 RESID 68 (K): HA 4.572 4.572 4.300 0.272 RESID 68 (K): C 174.040 174.040 175.533 -1.493 RESID 68 (K): CA 54.676 54.676 54.874 -0.198 RESID 68 (K): CB 35.489 35.489 34.124 1.365 RESID 68 (K): H 7.577 7.577 7.779 -0.202 RESID 69 (W): N 122.853 122.853 124.761 -1.908 RESID 69 (W): HA 4.854 4.854 5.218 -0.364 RESID 69 (W): C 176.556 176.556 176.707 -0.151 RESID 69 (W): CA 56.882 56.882 53.888 2.994 RESID 69 (W): CB 28.888 28.888 29.137 -0.249 RESID 69 (W): H 8.687 8.687 8.230 0.457 RESID 70 (V): N 127.990 127.990 116.822 11.168 RESID 70 (V): HA 4.129 4.129 4.699 -0.570 RESID 70 (V): C 173.745 173.745 174.246 -0.501 RESID 70 (V): CA 62.587 62.587 59.883 2.704 RESID 70 (V): CB 34.259 34.259 35.286 -1.027 RESID 70 (V): H 9.547 9.547 8.427 1.120 RESID 71 (A): N 129.558 129.558 124.048 5.510 RESID 71 (A): HA 4.967 4.967 4.840 0.127 RESID 71 (A): C 176.223 176.223 175.984 0.239 RESID 71 (A): CA 50.761 50.761 51.550 -0.789 RESID 71 (A): CB 21.705 21.705 20.003 1.702 RESID 71 (A): H 8.255 8.255 8.611 -0.356 RESID 72 (D): N 111.587 111.587 120.266 -8.679 RESID 72 (D): HA 4.074 4.074 4.818 -0.744 RESID 72 (D): C 177.047 177.047 176.747 0.300 RESID 72 (D): CA 56.238 56.238 53.069 3.169 RESID 72 (D): CB 40.919 40.919 42.784 -1.865 RESID 72 (D): H 7.976 7.976 8.029 -0.053 RESID 73 (S): N 121.884 121.884 116.811 5.073 RESID 73 (S): HA 4.703 4.703 3.850 0.853 RESID 73 (S): C 174.737 174.737 175.720 -0.983 RESID 73 (S): CA 63.512 63.512 60.377 3.135 RESID 73 (S): CB 29.925 29.925 62.549 -32.624 RESID 73 (S): H 9.236 9.236 8.306 0.930 RESID 74 (D): N 120.812 120.812 121.272 -0.460 RESID 74 (D): HA 4.228 4.228 4.545 -0.317 RESID 74 (D): C 178.633 178.633 177.990 0.643 RESID 74 (D): CA 57.903 57.903 56.774 1.129 RESID 74 (D): CB 40.768 40.768 40.591 0.177 RESID 74 (D): H 8.115 8.115 8.551 -0.436 RESID 75 (V): N 122.478 122.478 115.737 6.741 RESID 75 (V): HA 3.542 3.542 4.065 -0.523 RESID 75 (V): C 179.590 179.590 177.081 2.509 RESID 75 (V): CA 65.454 65.454 65.057 0.397 RESID 75 (V): CB 29.243 29.243 31.970 -2.727 RESID 75 (V): H 7.368 7.368 7.381 -0.013 RESID 76 (I): N 118.682 118.682 114.975 3.707 RESID 76 (I): HA 3.090 3.090 3.952 -0.862 RESID 76 (I): C 177.629 177.629 175.838 1.791 RESID 76 (I): CA 65.986 65.986 63.485 2.501 RESID 76 (I): CB 38.893 38.893 36.859 2.034 RESID 76 (I): H 8.717 8.717 7.643 1.075 RESID 77 (V): N 112.358 112.358 119.112 -6.754 RESID 77 (V): HA 3.644 3.644 4.008 -0.364 RESID 77 (V): C 178.463 178.463 177.651 0.812 RESID 77 (V): CA 66.791 66.791 63.957 2.834 RESID 77 (V): CB 30.486 30.486 32.948 -2.462 RESID 77 (V): H 7.923 7.923 7.230 0.693 RESID 78 (G): N 108.147 108.147 108.717 -0.570 RESID 78 (G): C 176.557 176.557 175.713 0.844 RESID 78 (G): CA 46.996 46.996 47.463 -0.467 RESID 78 (G): H 7.373 7.373 8.096 -0.723 RESID 79 (I): N 124.258 124.258 123.458 0.800 RESID 79 (I): HA 3.789 3.789 3.757 0.032 RESID 79 (I): C 178.569 178.569 177.284 1.285 RESID 79 (I): CA 64.946 64.946 64.111 0.835 RESID 79 (I): H 7.900 7.900 7.499 0.401 RESID 80 (L): N 117.638 117.638 121.282 -3.644 RESID 80 (L): HA 3.721 3.721 3.918 -0.197 RESID 80 (L): C 178.708 178.708 177.971 0.737 RESID 80 (L): CA 57.887 57.887 58.434 -0.547 RESID 80 (L): CB 41.708 41.708 41.624 0.084 RESID 80 (L): H 8.332 8.332 7.551 0.781 RESID 81 (E): N 117.844 117.844 116.877 0.967 RESID 81 (E): HA 3.630 3.630 4.029 -0.399 RESID 81 (E): C 177.263 177.263 179.416 -2.153 RESID 81 (E): CA 58.441 58.441 58.974 -0.532 RESID 81 (E): CB 29.607 29.607 29.511 0.096 RESID 81 (E): H 7.444 7.444 7.666 -0.222 RESID 82 (E): N 117.032 117.032 119.832 -2.800 RESID 82 (E): HA 3.860 3.860 4.097 -0.237 RESID 82 (E): C 178.850 178.850 177.752 1.098 RESID 82 (E): CA 58.686 58.686 58.760 -0.074 RESID 82 (E): CB 29.866 29.866 29.624 0.242 RESID 82 (E): H 7.352 7.352 7.730 -0.378 RESID 83 (K): N 115.040 115.040 115.918 -0.878 RESID 83 (K): HA 4.012 4.012 4.376 -0.364 RESID 83 (K): C 176.701 176.701 176.200 0.501 RESID 83 (K): CA 57.068 57.068 55.935 1.133 RESID 83 (K): CB 33.157 33.157 32.693 0.464 RESID 83 (K): H 8.178 8.178 7.666 0.512 RESID 84 (N): N 115.812 115.812 121.169 -5.357 RESID 84 (N): HA 5.094 5.094 4.767 0.327 RESID 84 (N): CA 50.993 50.993 51.646 -0.653 RESID 84 (N): H 7.568 7.568 7.472 0.096 RESID 85 (P): HA 4.522 4.522 4.551 -0.029 RESID 88 (P): HA 4.404 4.404 4.652 -0.248 RESID 88 (P): C 177.373 177.373 176.117 1.256 RESID 88 (P): CA 63.203 63.203 62.606 0.597 RESID 88 (P): CB 32.108 32.108 33.075 -0.967 RESID 89 (L): N 122.635 122.635 121.282 1.353 RESID 89 (L): HA 4.527 4.527 4.655 -0.128 RESID 89 (L): C 175.965 175.965 176.010 -0.045 RESID 89 (L): CA 53.265 53.265 54.380 -1.115 RESID 89 (L): CB 44.294 44.294 42.579 1.715 RESID 89 (L): H 9.718 9.718 9.169 0.549 RESID 90 (A): N 122.752 122.752 123.434 -0.682 RESID 90 (A): HA 4.026 4.026 4.366 -0.340 RESID 90 (A): C 177.874 177.874 176.912 0.962 RESID 90 (A): CA 53.715 53.715 52.206 1.509 RESID 90 (A): CB 18.560 18.560 17.357 1.204 RESID 90 (A): H 7.170 7.170 8.171 -1.001 RESID 91 (T): N 122.865 122.865 119.542 3.323 RESID 91 (T): HA 4.369 4.369 4.613 -0.244 RESID 91 (T): CA 61.192 61.192 58.986 2.207 RESID 91 (T): H 8.714 8.714 7.767 0.947 RESID 92 (P): HA 5.148 5.148 4.908 0.240 RESID 93 (P): HA 4.065 4.065 4.531 -0.466 RESID 93 (P): C 178.504 178.504 178.355 0.149 RESID 93 (P): CA 65.229 65.229 62.690 2.539 RESID 93 (P): CB 31.823 31.823 32.449 -0.626 RESID 94 (E): N 117.719 117.719 119.102 -1.383 RESID 94 (E): HA 3.924 3.924 4.118 -0.194 RESID 94 (E): C 177.340 177.340 178.353 -1.013 RESID 94 (E): CA 58.483 58.483 58.890 -0.407 RESID 94 (E): CB 27.860 27.860 29.352 -1.492 RESID 94 (E): H 9.612 9.612 8.885 0.727 RESID 95 (F): N 117.543 117.543 118.298 -0.755 RESID 95 (F): HA 4.948 4.948 4.304 0.644 RESID 95 (F): C 175.509 175.509 175.902 -0.393 RESID 95 (F): CA 54.683 54.683 57.552 -2.869 RESID 95 (F): CB 40.003 40.003 38.603 1.400 RESID 95 (F): H 7.890 7.890 8.120 -0.230 RESID 96 (A): N 119.931 119.931 122.673 -2.742 RESID 96 (A): HA 3.799 3.799 3.828 -0.029 RESID 96 (A): C 178.386 178.386 178.713 -0.327 RESID 96 (A): CA 55.419 55.419 55.276 0.143 RESID 96 (A): CB 18.822 18.822 18.436 0.386 RESID 96 (A): H 7.194 7.194 7.575 -0.381 RESID 97 (S): N 109.667 109.667 115.186 -5.519 RESID 97 (S): HA 4.510 4.510 4.182 0.328 RESID 97 (S): C 175.082 175.082 176.849 -1.767 RESID 97 (S): CA 57.679 57.679 60.784 -3.105 RESID 97 (S): CB 63.729 63.729 63.151 0.578 RESID 97 (S): H 8.379 8.379 7.617 0.762 RESID 98 (V): N 126.440 126.440 122.795 3.645 RESID 98 (V): HA 3.441 3.441 3.715 -0.274 RESID 98 (V): C 176.681 176.681 178.402 -1.721 RESID 98 (V): CA 64.899 64.899 66.104 -1.205 RESID 98 (V): CB 30.148 30.148 31.520 -1.372 RESID 98 (V): H 7.190 7.190 7.668 -0.478 RESID 99 (G): N 113.063 113.063 107.582 5.481 RESID 99 (G): C 177.175 177.175 175.444 1.731 RESID 99 (G): CA 45.430 45.430 47.335 -1.905 RESID 99 (G): H 8.628 8.628 8.110 0.518 RESID 100 (S): N 116.309 116.309 115.719 0.590 RESID 100 (S): HA 3.964 3.964 4.425 -0.461 RESID 100 (S): C 176.123 176.123 175.427 0.696 RESID 100 (S): CA 61.835 61.835 60.495 1.339 RESID 100 (S): CB 63.268 63.268 62.409 0.859 RESID 100 (S): H 7.899 7.899 7.802 0.097 RESID 101 (K): N 119.823 119.823 120.960 -1.137 RESID 101 (K): HA 4.489 4.489 4.380 0.109 RESID 101 (K): C 178.306 178.306 177.819 0.487 RESID 101 (K): CA 55.992 55.992 58.503 -2.511 RESID 101 (K): CB 31.858 31.858 33.660 -1.802 RESID 101 (K): H 9.026 9.026 7.452 1.574 RESID 102 (I): N 123.208 123.208 121.548 1.660 RESID 102 (I): HA 4.196 4.196 3.855 0.341 RESID 102 (I): C 176.462 176.462 177.750 -1.288 RESID 102 (I): CA 66.851 66.851 65.709 1.142 RESID 102 (I): H 7.902 7.902 7.574 0.328 RESID 103 (F): N 119.708 119.708 120.426 -0.718 RESID 103 (F): CA 63.818 63.818 63.635 0.183 RESID 103 (F): H 9.664 9.664 8.585 1.079 RESID 104 (P): HA 3.815 3.815 3.986 -0.171 RESID 104 (P): C 179.640 179.640 178.500 1.140 RESID 104 (P): CA 65.727 65.727 65.249 0.478 RESID 104 (P): CB 30.011 30.011 30.722 -0.711 RESID 105 (S): N 113.094 113.094 116.302 -3.208 RESID 105 (S): HA 4.097 4.097 3.607 0.490 RESID 105 (S): C 176.990 176.990 175.513 1.477 RESID 105 (S): CA 62.385 62.385 62.285 0.100 RESID 105 (S): H 7.191 7.191 7.352 -0.161 RESID 106 (F): N 128.207 128.207 119.507 8.700 RESID 106 (F): HA 4.336 4.336 4.304 0.032 RESID 106 (F): C 174.640 174.640 176.901 -2.261 RESID 106 (F): CA 59.637 59.637 59.542 0.095 RESID 106 (F): CB 36.845 36.845 38.080 -1.235 RESID 106 (F): H 8.767 8.767 7.617 1.150 RESID 107 (V): N 122.668 122.668 120.968 1.700 RESID 107 (V): HA 1.926 1.926 3.079 -1.153 RESID 107 (V): C 177.013 177.013 177.380 -0.367 RESID 107 (V): CA 66.785 66.785 66.261 0.524 RESID 107 (V): CB 31.227 31.227 30.701 0.525 RESID 107 (V): H 7.656 7.656 6.991 0.665 RESID 108 (K): N 115.475 115.475 120.297 -4.822 RESID 108 (K): HA 3.670 3.670 3.893 -0.224 RESID 108 (K): C 179.042 179.042 178.990 0.052 RESID 108 (K): CA 59.396 59.396 59.241 0.155 RESID 108 (K): CB 32.539 32.539 32.129 0.410 RESID 108 (K): H 7.124 7.124 6.950 0.174 RESID 109 (F): N 118.134 118.134 117.154 0.980 RESID 109 (F): HA 4.685 4.685 4.363 0.322 RESID 109 (F): C 177.169 177.169 178.466 -1.297 RESID 109 (F): CA 57.809 57.809 58.870 -1.061 RESID 109 (F): CB 39.427 39.427 38.135 1.292 RESID 109 (F): H 7.239 7.239 7.821 -0.582 RESID 110 (L): N 121.378 121.378 120.827 0.551 RESID 110 (L): HA 2.948 2.948 4.141 -1.193 RESID 110 (L): C 176.756 176.756 177.780 -1.024 RESID 110 (L): CA 57.958 57.958 57.520 0.438 RESID 110 (L): CB 40.379 40.379 41.801 -1.422 RESID 110 (L): H 8.673 8.673 7.976 0.697 RESID 111 (K): N 111.191 111.191 117.104 -5.913 RESID 111 (K): HA 3.684 3.684 4.150 -0.466 RESID 111 (K): C 175.985 175.985 176.890 -0.905 RESID 111 (K): CA 57.117 57.117 57.154 -0.037 RESID 111 (K): CB 33.039 33.039 32.704 0.335 RESID 111 (K): H 7.099 7.099 7.506 -0.407 RESID 112 (S): N 114.765 114.765 114.164 0.601 RESID 112 (S): HA 4.018 4.018 4.558 -0.540 RESID 112 (S): C 176.588 176.588 173.944 2.644 RESID 112 (S): CA 58.864 58.864 57.743 1.121 RESID 112 (S): CB 62.564 62.564 62.970 -0.406 RESID 112 (S): H 6.943 6.943 7.574 -0.631 RESID 113 (K): N 128.239 128.239 128.805 -0.566 RESID 113 (K): HA 4.578 4.578 4.526 0.052 RESID 113 (K): C 175.235 175.235 175.285 -0.050 RESID 113 (K): CA 54.420 54.420 55.919 -1.499 RESID 113 (K): CB 32.703 32.703 31.916 0.786 RESID 113 (K): H 8.918 8.918 8.808 0.110 RESID 114 (D): N 120.988 120.988 122.239 -1.251 RESID 114 (D): HA 5.075 5.075 4.946 0.129 RESID 114 (D): CA 50.164 50.164 51.470 -1.306 RESID 114 (D): H 7.975 7.975 7.723 0.252 RESID 115 (P): HA 4.462 4.462 4.364 0.098 RESID 115 (P): C 177.103 177.103 175.526 1.577 RESID 115 (P): CA 63.487 63.487 62.830 0.657 RESID 115 (P): CB 32.451 32.451 29.874 2.577 RESID 116 (N): N 115.697 115.697 120.400 -4.703 RESID 116 (N): HA 4.930 4.930 4.382 0.548 RESID 116 (N): C 175.666 175.666 174.432 1.234 RESID 116 (N): CA 52.966 52.966 53.726 -0.760 RESID 116 (N): CB 39.101 39.101 39.306 -0.205 RESID 116 (N): H 8.319 8.319 8.001 0.318 RESID 117 (D): N 118.852 118.852 124.390 -5.538 RESID 117 (D): HA 4.291 4.291 4.577 -0.286 RESID 117 (D): CA 54.398 54.398 55.250 -0.852 RESID 117 (D): H 7.623 7.623 8.261 -0.638 RESID 118 (G): N 108.732 108.732 108.520 0.212 RESID 118 (G): C 176.672 176.672 175.622 1.050 RESID 118 (G): CA 45.699 45.699 47.505 -1.806 RESID 118 (G): H 8.589 8.589 8.856 -0.267 RESID 119 (T): N 116.328 116.328 112.357 3.971 RESID 119 (T): HA 3.826 3.826 3.705 0.121 RESID 119 (T): C 179.237 179.237 175.910 3.327 RESID 119 (T): CA 65.725 65.725 64.860 0.865 RESID 119 (T): CB 69.060 69.060 67.964 1.096 RESID 119 (T): H 8.827 8.827 7.760 1.067 RESID 120 (E): N 127.137 127.137 121.208 5.929 RESID 120 (E): HA 2.222 2.222 3.696 -1.474 RESID 120 (E): C 177.416 177.416 178.595 -1.179 RESID 120 (E): CA 59.576 59.576 59.249 0.327 RESID 120 (E): H 8.719 8.719 7.883 0.836 RESID 121 (Q): N 117.420 117.420 118.058 -0.638 RESID 121 (Q): HA 4.233 4.233 4.284 -0.051 RESID 121 (Q): C 178.081 178.081 177.902 0.179 RESID 121 (Q): CA 59.728 59.728 57.979 1.749 RESID 121 (Q): CB 27.025 27.025 28.747 -1.722 RESID 121 (Q): H 7.778 7.778 7.813 -0.035 RESID 122 (A): N 121.070 121.070 122.896 -1.826 RESID 122 (A): HA 4.063 4.063 4.281 -0.218 RESID 122 (A): C 180.410 180.410 179.338 1.072 RESID 122 (A): CA 55.013 55.013 54.466 0.547 RESID 122 (A): CB 18.039 18.039 18.274 -0.235 RESID 122 (A): H 7.773 7.773 7.092 0.681 RESID 123 (L): N 118.605 118.605 120.851 -2.246 RESID 123 (L): HA 4.067 4.067 4.217 -0.150 RESID 123 (L): C 178.651 178.651 178.305 0.346 RESID 123 (L): CA 57.624 57.624 57.821 -0.197 RESID 123 (L): CB 40.392 40.392 41.949 -1.557 RESID 123 (L): H 7.185 7.185 7.935 -0.750 RESID 124 (L): N 120.280 120.280 119.923 0.357 RESID 124 (L): HA 3.960 3.960 4.169 -0.209 RESID 124 (L): C 179.228 179.228 178.602 0.626 RESID 124 (L): CA 58.625 58.625 58.660 -0.035 RESID 124 (L): CB 41.753 41.753 41.874 -0.121 RESID 124 (L): H 8.513 8.513 7.876 0.637 RESID 125 (E): N 118.247 118.247 117.731 0.516 RESID 125 (E): HA 3.941 3.941 4.070 -0.129 RESID 125 (E): C 176.250 176.250 179.315 -3.065 RESID 125 (E): CA 59.513 59.513 59.422 0.091 RESID 125 (E): CB 32.896 32.896 28.983 3.913 RESID 125 (E): H 8.398 8.398 7.734 0.664 RESID 126 (E): N 118.526 118.526 119.638 -1.112 RESID 126 (E): HA 4.661 4.661 4.211 0.450 RESID 126 (E): C 180.722 180.722 179.463 1.259 RESID 126 (E): CA 58.824 58.824 58.782 0.042 RESID 126 (E): CB 29.540 29.540 29.515 0.025 RESID 126 (E): H 7.480 7.480 7.834 -0.354 RESID 127 (L): N 121.843 121.843 119.266 2.577 RESID 127 (L): HA 3.979 3.979 4.226 -0.247 RESID 127 (L): C 178.723 178.723 178.608 0.115 RESID 127 (L): CA 58.141 58.141 57.081 1.060 RESID 127 (L): CB 42.060 42.060 41.676 0.384 RESID 127 (L): H 8.580 8.580 8.369 0.211 RESID 128 (K): N 121.130 121.130 120.901 0.229 RESID 128 (K): HA 3.805 3.805 4.020 -0.215 RESID 128 (K): C 179.386 179.386 178.399 0.987 RESID 128 (K): CA 59.767 59.767 59.780 -0.013 RESID 128 (K): CB 32.086 32.086 32.333 -0.247 RESID 128 (K): H 9.034 9.034 7.993 1.041 RESID 129 (A): N 123.054 123.054 121.981 1.073 RESID 129 (A): HA 4.168 4.168 4.153 0.015 RESID 129 (A): C 181.182 181.182 179.662 1.520 RESID 129 (A): CA 54.822 54.822 55.081 -0.259 RESID 129 (A): CB 17.462 17.462 18.198 -0.736 RESID 129 (A): H 7.878 7.878 7.611 0.267 RESID 130 (L): N 121.009 121.009 119.065 1.944 RESID 130 (L): HA 3.984 3.984 4.032 -0.048 RESID 130 (L): C 177.426 177.426 178.360 -0.934 RESID 130 (L): CA 57.653 57.653 57.908 -0.255 RESID 130 (L): CB 40.935 40.935 41.935 -1.000 RESID 130 (L): H 7.564 7.564 7.671 -0.107 RESID 131 (D): N 120.652 120.652 119.350 1.302 RESID 131 (D): HA 4.144 4.144 4.512 -0.368 RESID 131 (D): C 177.697 177.697 178.509 -0.812 RESID 131 (D): CA 59.192 59.192 57.869 1.323 RESID 131 (D): CB 44.040 44.040 40.691 3.349 RESID 131 (D): H 8.426 8.426 8.435 -0.009 RESID 132 (G): N 102.718 102.718 106.590 -3.872 RESID 132 (G): C 176.694 176.694 175.774 0.920 RESID 132 (G): CA 46.864 46.864 46.993 -0.129 RESID 132 (G): H 8.349 8.349 7.751 0.598 RESID 133 (H): N 122.295 122.295 121.219 1.076 RESID 133 (H): HA 4.125 4.125 4.304 -0.179 RESID 133 (H): C 177.935 177.935 176.561 1.374 RESID 133 (H): CA 60.850 60.850 59.495 1.355 RESID 133 (H): CB 31.196 31.196 29.875 1.321 RESID 133 (H): H 7.856 7.856 7.752 0.104 RESID 134 (L): N 119.514 119.514 117.079 2.435 RESID 134 (L): HA 4.213 4.213 4.017 0.196 RESID 134 (L): C 178.328 178.328 178.450 -0.122 RESID 134 (L): CA 56.394 56.394 57.470 -1.076 RESID 134 (L): CB 43.012 43.012 41.400 1.612 RESID 134 (L): H 8.257 8.257 7.877 0.380 RESID 135 (K): N 119.999 119.999 117.029 2.970 RESID 135 (K): HA 2.763 2.763 4.104 -1.341 RESID 135 (K): C 176.746 176.746 178.266 -1.520 RESID 135 (K): CA 59.281 59.281 58.914 0.366 RESID 135 (K): CB 32.223 32.223 32.568 -0.345 RESID 135 (K): H 7.679 7.679 7.578 0.101 RESID 136 (V): N 112.493 112.493 111.238 1.255 RESID 136 (V): HA 3.730 3.730 4.015 -0.285 RESID 136 (V): C 176.418 176.418 176.051 0.367 RESID 136 (V): CA 62.940 62.940 63.186 -0.246 RESID 136 (V): CB 33.427 33.427 31.638 1.789 RESID 136 (V): H 6.428 6.428 7.638 -1.210 RESID 137 (H): N 117.159 117.159 118.316 -1.157 RESID 137 (H): HA 4.490 4.490 4.660 -0.170 RESID 137 (H): C 172.863 172.863 176.286 -3.423 RESID 137 (H): CA 55.224 55.224 56.559 -1.335 RESID 137 (H): CB 29.640 29.640 32.852 -3.212 RESID 137 (H): H 8.040 8.040 7.733 0.307 RESID 138 (G): N 104.231 104.231 108.965 -4.734 RESID 138 (G): CA 44.931 44.931 44.805 0.126 RESID 138 (G): H 7.314 7.314 8.411 -1.097 RESID 139 (P): HA 4.655 4.655 4.667 -0.012 RESID 139 (P): C 175.688 175.688 177.176 -1.488 RESID 139 (P): CA 64.247 64.247 62.365 1.882 RESID 139 (P): CB 34.522 34.522 32.389 2.133 RESID 140 (F): N 117.517 117.517 117.592 -0.075 RESID 140 (F): HA 5.063 5.063 4.587 0.476 RESID 140 (F): C 176.165 176.165 177.513 -1.348 RESID 140 (F): CA 56.863 56.863 59.993 -3.130 RESID 140 (F): CB 38.670 38.670 39.994 -1.324 RESID 140 (F): H 8.326 8.326 8.483 -0.157 RESID 141 (I): N 119.485 119.485 121.518 -2.033 RESID 141 (I): HA 5.563 5.563 3.662 1.901 RESID 141 (I): C 176.113 176.113 176.487 -0.374 RESID 141 (I): CA 66.078 66.078 63.123 2.955 RESID 141 (I): CB 35.729 35.729 37.920 -2.191 RESID 141 (I): H 9.250 9.250 8.822 0.428 RESID 142 (A): N 117.432 117.432 120.140 -2.708 RESID 142 (A): HA 4.269 4.269 4.275 -0.006 RESID 142 (A): C 177.145 177.145 178.488 -1.343 RESID 142 (A): CA 49.064 49.064 53.111 -4.047 RESID 142 (A): CB 19.320 19.320 19.137 0.183 RESID 142 (A): H 9.176 9.176 7.776 1.400 RESID 143 (G): N 111.518 111.518 105.797 5.721 RESID 143 (G): C 173.768 173.768 174.127 -0.359 RESID 143 (G): CA 45.621 45.621 45.446 0.175 RESID 143 (G): H 7.535 7.535 8.329 -0.794 RESID 144 (E): N 121.721 121.721 118.605 3.116 RESID 144 (E): HA 3.996 3.996 4.508 -0.512 RESID 144 (E): C 176.140 176.140 175.339 0.801 RESID 144 (E): CA 58.355 58.355 56.791 1.564 RESID 144 (E): CB 30.601 30.601 31.753 -1.152 RESID 144 (E): H 8.597 8.597 8.572 0.025 RESID 145 (K): N 116.857 116.857 116.060 0.797 RESID 145 (K): HA 4.564 4.564 4.565 -0.001 RESID 145 (K): C 174.738 174.738 174.382 0.356 RESID 145 (K): CA 53.925 53.925 55.197 -1.272 RESID 145 (K): CB 34.238 34.238 34.269 -0.031 RESID 145 (K): H 7.804 7.804 7.847 -0.043 RESID 146 (I): N 124.311 124.311 121.960 2.351 RESID 146 (I): HA 3.373 3.373 4.161 -0.788 RESID 146 (I): C 173.792 173.792 176.158 -2.366 RESID 146 (I): CA 60.869 60.869 61.985 -1.116 RESID 146 (I): CB 38.255 38.255 36.378 1.877 RESID 146 (I): H 7.642 7.642 8.282 -0.640 RESID 147 (T): N 115.527 115.527 114.900 0.627 RESID 147 (T): HA 4.527 4.527 4.778 -0.251 RESID 147 (T): C 174.412 174.412 175.257 -0.845 RESID 147 (T): CA 60.360 60.360 59.396 0.964 RESID 147 (T): H 9.269 9.269 8.167 1.102 RESID 148 (A): N 122.973 122.973 122.074 0.899 RESID 148 (A): HA 5.150 5.150 4.041 1.109 RESID 148 (A): C 178.112 178.112 179.459 -1.347 RESID 148 (A): CA 55.486 55.486 55.345 0.141 RESID 148 (A): CB 18.679 18.679 18.503 0.176 RESID 148 (A): H 9.437 9.437 8.592 0.845 RESID 149 (V): N 118.259 118.259 112.902 5.357 RESID 149 (V): HA 4.539 4.539 3.802 0.737 RESID 149 (V): C 176.894 176.894 178.164 -1.270 RESID 149 (V): CA 65.622 65.622 64.957 0.666 RESID 149 (V): CB 31.234 31.234 31.525 -0.291 RESID 149 (V): H 8.323 8.323 7.453 0.870 RESID 150 (D): N 120.174 120.174 122.195 -2.021 RESID 150 (D): HA 4.679 4.679 4.766 -0.087 RESID 150 (D): C 177.676 177.676 178.626 -0.950 RESID 150 (D): CA 57.495 57.495 58.365 -0.870 RESID 150 (D): H 7.439 7.439 7.917 -0.478 RESID 151 (L): N 114.948 114.948 118.751 -3.803 RESID 151 (L): HA 4.034 4.034 4.098 -0.064 RESID 151 (L): C 176.209 176.209 178.805 -2.596 RESID 151 (L): CA 56.065 56.065 57.938 -1.873 RESID 151 (L): CB 38.974 38.974 41.833 -2.859 RESID 151 (L): H 7.155 7.155 8.016 -0.861 RESID 152 (S): N 108.625 108.625 114.208 -5.583 RESID 152 (S): HA 4.075 4.075 4.223 -0.148 RESID 152 (S): C 177.938 177.938 176.102 1.836 RESID 152 (S): CA 59.097 59.097 61.308 -2.211 RESID 152 (S): CB 63.736 63.736 63.307 0.429 RESID 152 (S): H 7.483 7.483 7.758 -0.275 RESID 153 (L): N 119.508 119.508 122.548 -3.040 RESID 153 (L): HA 3.650 3.650 4.563 -0.913 RESID 153 (L): C 179.297 179.297 178.336 0.961 RESID 153 (L): CA 57.196 57.196 56.234 0.962 RESID 153 (L): CB 42.440 42.440 41.505 0.935 RESID 153 (L): H 8.230 8.230 7.649 0.581 RESID 154 (A): N 120.719 120.719 122.828 -2.109 RESID 154 (A): HA 4.195 4.195 4.383 -0.188 RESID 154 (A): CA 57.740 57.740 57.442 0.298 RESID 154 (A): H 8.794 8.794 8.495 0.299 RESID 155 (P): HA 4.404 4.404 4.439 -0.035 RESID 155 (P): C 178.910 178.910 178.704 0.206 RESID 155 (P): CA 66.174 66.174 65.430 0.744 RESID 155 (P): CB 33.708 33.708 31.316 2.392 RESID 156 (K): N 113.941 113.941 120.151 -6.210 RESID 156 (K): HA 3.796 3.796 4.465 -0.669 RESID 156 (K): C 178.308 178.308 178.957 -0.649 RESID 156 (K): CA 60.006 60.006 57.954 2.052 RESID 156 (K): CB 33.227 33.227 32.011 1.216 RESID 156 (K): H 6.614 6.614 7.761 -1.147 RESID 157 (L): N 118.447 118.447 121.818 -3.371 RESID 157 (L): HA 4.158 4.158 3.963 0.195 RESID 157 (L): C 177.812 177.812 178.095 -0.283 RESID 157 (L): CA 57.313 57.313 57.837 -0.524 RESID 157 (L): CB 41.238 41.238 41.718 -0.479 RESID 157 (L): H 8.666 8.666 8.144 0.522 RESID 158 (Y): N 120.992 120.992 120.643 0.349 RESID 158 (Y): HA 4.526 4.526 4.121 0.405 RESID 158 (Y): C 176.573 176.573 177.177 -0.604 RESID 158 (Y): CA 60.699 60.699 62.090 -1.391 RESID 158 (Y): CB 38.360 38.360 38.277 0.083 RESID 158 (Y): H 8.222 8.222 8.528 -0.306 RESID 159 (H): N 117.511 117.511 117.864 -0.353 RESID 159 (H): HA 4.961 4.961 4.151 0.810 RESID 159 (H): C 176.233 176.233 177.811 -1.578 RESID 159 (H): CA 62.362 62.362 58.794 3.568 RESID 159 (H): CB 33.064 33.064 29.958 3.106 RESID 159 (H): H 7.894 7.894 7.928 -0.034 RESID 160 (L): N 118.595 118.595 121.287 -2.692 RESID 160 (L): HA 3.924 3.924 4.034 -0.110 RESID 160 (L): C 181.631 181.631 178.242 3.389 RESID 160 (L): CA 58.364 58.364 58.006 0.358 RESID 160 (L): CB 42.742 42.742 41.026 1.716 RESID 160 (L): H 7.473 7.473 8.431 -0.958 RESID 161 (E): N 118.293 118.293 119.177 -0.884 RESID 161 (E): HA 3.939 3.939 4.039 -0.100 RESID 161 (E): C 180.563 180.563 179.233 1.330 RESID 161 (E): CA 59.923 59.923 59.695 0.228 RESID 161 (E): CB 29.495 29.495 29.765 -0.270 RESID 161 (E): H 8.316 8.316 8.009 0.307 RESID 162 (V): N 119.129 119.129 119.349 -0.220 RESID 162 (V): HA 3.513 3.513 3.629 -0.116 RESID 162 (V): C 179.398 179.398 178.008 1.390 RESID 162 (V): CA 65.808 65.808 66.343 -0.535 RESID 162 (V): CB 32.958 32.958 31.732 1.226 RESID 162 (V): H 8.397 8.397 7.740 0.657 RESID 163 (A): N 120.742 120.742 122.176 -1.434 RESID 163 (A): HA 4.206 4.206 4.232 -0.026 RESID 163 (A): C 180.515 180.515 179.579 0.936 RESID 163 (A): CA 55.827 55.827 55.366 0.461 RESID 163 (A): CB 17.682 17.682 18.752 -1.070 RESID 163 (A): H 9.277 9.277 8.126 1.151 RESID 164 (L): N 115.458 115.458 118.847 -3.389 RESID 164 (L): HA 4.109 4.109 4.286 -0.177 RESID 164 (L): C 181.204 181.204 179.099 2.105 RESID 164 (L): CA 58.640 58.640 57.660 0.980 RESID 164 (L): CB 39.383 39.383 41.832 -2.449 RESID 164 (L): H 8.525 8.525 8.378 0.147 RESID 165 (G): N 107.554 107.554 106.298 1.256 RESID 165 (G): C 174.685 174.685 176.363 -1.678 RESID 165 (G): CA 47.944 47.944 47.163 0.781 RESID 165 (G): H 7.708 7.708 7.821 -0.113 RESID 166 (H): N 117.417 117.417 120.004 -2.587 RESID 166 (H): C 176.322 176.322 177.348 -1.026 RESID 166 (H): CA 59.279 59.279 58.988 0.291 RESID 166 (H): CB 30.116 30.116 30.134 -0.017 RESID 166 (H): H 7.736 7.736 7.954 -0.218 RESID 167 (F): N 112.250 112.250 119.769 -7.519 RESID 167 (F): HA 4.102 4.102 4.535 -0.433 RESID 167 (F): C 176.903 176.903 176.458 0.445 RESID 167 (F): CA 61.180 61.180 59.174 2.006 RESID 167 (F): CB 38.985 38.985 40.274 -1.289 RESID 167 (F): H 8.760 8.760 8.159 0.601 RESID 168 (K): N 113.086 113.086 119.653 -6.567 RESID 168 (K): HA 4.519 4.519 4.250 0.269 RESID 168 (K): C 174.898 174.898 175.100 -0.202 RESID 168 (K): CA 54.591 54.591 54.935 -0.345 RESID 168 (K): CB 33.979 33.979 31.895 2.084 RESID 168 (K): H 7.000 7.000 7.624 -0.624 RESID 169 (N): N 117.959 117.959 119.511 -1.552 RESID 169 (N): HA 4.655 4.655 4.789 -0.134 RESID 169 (N): C 173.795 173.795 174.808 -1.013 RESID 169 (N): CA 54.057 54.057 54.434 -0.377 RESID 169 (N): CB 37.434 37.434 38.469 -1.035 RESID 169 (N): H 7.102 7.102 8.248 -1.146 RESID 170 (W): N 121.790 121.790 128.775 -6.985 RESID 170 (W): HA 5.407 5.407 4.877 0.530 RESID 170 (W): CA 56.113 56.113 54.527 1.586 RESID 170 (W): H 7.586 7.586 8.298 -0.712 RESID 171 (P): HA 4.836 4.836 4.478 0.358 RESID 172 (I): N 119.720 119.720 121.963 -2.243 RESID 172 (I): HA 4.198 4.198 3.752 0.447 RESID 172 (I): H 7.789 7.789 8.149 -0.360 RESID 173 (P): HA 4.047 4.047 4.402 -0.355 RESID 173 (P): C 176.498 176.498 176.535 -0.037 RESID 173 (P): CA 63.599 63.599 61.855 1.744 RESID 173 (P): CB 32.556 32.556 32.555 0.001 RESID 174 (D): N 119.281 119.281 117.876 1.405 RESID 174 (D): HA 3.941 3.941 4.363 -0.422 RESID 174 (D): C 175.920 175.920 176.355 -0.435 RESID 174 (D): CA 55.465 55.465 55.342 0.123 RESID 174 (D): CB 40.391 40.391 40.083 0.308 RESID 174 (D): H 7.762 7.762 8.559 -0.797 RESID 175 (N): N 112.280 112.280 117.081 -4.801 RESID 175 (N): HA 4.434 4.434 4.641 -0.207 RESID 175 (N): C 176.651 176.651 175.292 1.359 RESID 175 (N): CA 53.285 53.285 53.883 -0.598 RESID 175 (N): CB 36.894 36.894 38.897 -2.003 RESID 175 (N): H 7.679 7.679 8.053 -0.374 RESID 176 (L): N 125.607 125.607 118.895 6.712 RESID 176 (L): HA 4.540 4.540 4.786 -0.246 RESID 176 (L): C 176.867 176.867 176.428 0.439 RESID 176 (L): CA 52.495 52.495 53.488 -0.993 RESID 176 (L): CB 38.112 38.112 41.015 -2.903 RESID 176 (L): H 7.607 7.607 7.614 -0.007 RESID 177 (T): N 110.739 110.739 118.495 -7.756 RESID 177 (T): HA 3.445 3.445 3.947 -0.502 RESID 177 (T): C 176.685 176.685 175.732 0.953 RESID 177 (T): CA 65.191 65.191 65.645 -0.454 RESID 177 (T): CB 68.505 68.505 68.595 -0.090 RESID 177 (T): H 7.488 7.488 8.411 -0.923 RESID 178 (H): N 122.244 122.244 121.238 1.006 RESID 178 (H): HA 4.171 4.171 4.320 -0.149 RESID 178 (H): C 178.859 178.859 176.832 2.027 RESID 178 (H): CA 59.568 59.568 59.929 -0.361 RESID 178 (H): CB 28.247 28.247 29.289 -1.042 RESID 178 (H): H 9.053 9.053 8.450 0.603 RESID 179 (V): N 123.441 123.441 118.290 5.151 RESID 179 (V): HA 3.423 3.423 2.936 0.487 RESID 179 (V): C 176.945 176.945 177.612 -0.667 RESID 179 (V): CA 66.972 66.972 65.144 1.828 RESID 179 (V): CB 31.530 31.530 31.209 0.321 RESID 179 (V): H 8.326 8.326 7.346 0.980 RESID 180 (L): N 118.738 118.738 121.238 -2.500 RESID 180 (L): HA 3.832 3.832 3.869 -0.037 RESID 180 (L): C 179.703 179.703 178.289 1.414 RESID 180 (L): CA 58.392 58.392 58.135 0.257 RESID 180 (L): CB 40.831 40.831 41.660 -0.829 RESID 180 (L): H 8.101 8.101 7.311 0.790 RESID 181 (N): N 118.392 118.392 117.313 1.079 RESID 181 (N): HA 4.211 4.211 4.409 -0.198 RESID 181 (N): C 176.060 176.060 178.176 -2.116 RESID 181 (N): CA 56.132 56.132 56.229 -0.097 RESID 181 (N): CB 38.629 38.629 38.490 0.139 RESID 181 (N): H 7.792 7.792 8.294 -0.502 RESID 182 (Y): N 123.053 123.053 119.434 3.619 RESID 182 (Y): HA 4.108 4.108 4.259 -0.151 RESID 182 (Y): C 176.505 176.505 177.962 -1.457 RESID 182 (Y): CA 60.637 60.637 60.940 -0.302 RESID 182 (Y): CB 40.559 40.559 37.981 2.578 RESID 182 (Y): H 7.791 7.791 8.136 -0.345 RESID 183 (I): N 115.660 115.660 120.866 -5.206 RESID 183 (I): HA 4.360 4.360 3.750 0.610 RESID 183 (I): C 178.560 178.560 177.894 0.666 RESID 183 (I): CA 65.564 65.564 64.139 1.425 RESID 183 (I): CB 37.001 37.001 37.093 -0.092 RESID 183 (I): H 8.047 8.047 7.759 0.288 RESID 184 (K): N 118.817 118.817 119.361 -0.544 RESID 184 (K): HA 3.193 3.193 4.074 -0.881 RESID 184 (K): C 179.627 179.627 179.432 0.195 RESID 184 (K): CA 59.318 59.318 59.684 -0.366 RESID 184 (K): CB 31.946 31.946 32.246 -0.300 RESID 184 (K): H 7.138 7.138 7.528 -0.390 RESID 185 (L): N 119.945 119.945 119.895 0.050 RESID 185 (L): HA 4.546 4.546 4.114 0.432 RESID 185 (L): C 179.984 179.984 179.607 0.377 RESID 185 (L): CA 57.394 57.394 57.691 -0.296 RESID 185 (L): CB 42.484 42.484 41.996 0.488 RESID 185 (L): H 7.714 7.714 7.436 0.278 RESID 186 (L): N 119.830 119.830 119.856 -0.026 RESID 186 (L): HA 3.676 3.676 3.941 -0.265 RESID 186 (L): C 173.819 173.819 179.522 -5.703 RESID 186 (L): CA 57.337 57.337 57.483 -0.146 RESID 186 (L): CB 42.114 42.114 41.983 0.131 RESID 186 (L): H 8.136 8.136 8.202 -0.066 RESID 187 (F): N 114.822 114.822 118.688 -3.866 RESID 187 (F): HA 3.792 3.792 4.350 -0.558 RESID 187 (F): C 176.955 176.955 175.099 1.856 RESID 187 (F): CA 55.108 55.108 59.960 -4.852 RESID 187 (F): CB 35.306 35.306 40.138 -4.832 RESID 187 (F): H 8.383 8.383 8.146 0.237 RESID 188 (S): N 110.000 110.000 113.102 -3.102 RESID 188 (S): HA 4.315 4.315 4.540 -0.225 RESID 188 (S): C 174.521 174.521 173.110 1.411 RESID 188 (S): CA 58.577 58.577 57.514 1.063 RESID 188 (S): CB 64.097 64.097 63.059 1.038 RESID 188 (S): H 7.224 7.224 7.586 -0.362 RESID 189 (R): N 122.611 122.611 123.380 -0.769 RESID 189 (R): HA 4.161 4.161 4.587 -0.426 RESID 189 (R): C 174.047 174.047 176.284 -2.237 RESID 189 (R): CA 57.181 57.181 55.180 2.001 RESID 189 (R): CB 31.192 31.192 33.170 -1.978 RESID 189 (R): H 7.250 7.250 8.177 -0.927 RESID 190 (E): N 125.134 125.134 123.943 1.191 RESID 190 (E): HA 3.858 3.858 4.077 -0.219 RESID 190 (E): C 178.013 178.013 178.410 -0.397 RESID 190 (E): CA 59.803 59.803 60.016 -0.213 RESID 190 (E): CB 29.301 29.301 29.543 -0.241 RESID 190 (E): H 9.003 9.003 9.039 -0.036 RESID 191 (S): N 112.425 112.425 115.364 -2.939 RESID 191 (S): HA 3.728 3.728 4.219 -0.491 RESID 191 (S): C 175.915 175.915 176.102 -0.187 RESID 191 (S): CA 60.694 60.694 60.962 -0.268 RESID 191 (S): H 8.447 8.447 8.416 0.031 RESID 192 (F): N 126.030 126.030 118.907 7.123 RESID 192 (F): HA 3.455 3.455 4.470 -1.015 RESID 192 (F): C 176.537 176.537 177.125 -0.588 RESID 192 (F): CA 62.399 62.399 60.457 1.942 RESID 192 (F): CB 40.570 40.570 38.808 1.762 RESID 192 (F): H 6.843 6.843 8.348 -1.505 RESID 193 (K): N 118.657 118.657 119.438 -0.781 RESID 193 (K): HA 3.584 3.584 3.897 -0.313 RESID 193 (K): C 179.194 179.194 178.966 0.228 RESID 193 (K): CA 60.325 60.325 59.183 1.142 RESID 193 (K): CB 32.268 32.268 32.524 -0.256 RESID 193 (K): H 8.176 8.176 8.283 -0.107 RESID 194 (K): N 113.957 113.957 117.472 -3.515 RESID 194 (K): HA 3.999 3.999 4.093 -0.094 RESID 194 (K): C 177.508 177.508 177.894 -0.386 RESID 194 (K): CA 58.029 58.029 58.395 -0.366 RESID 194 (K): CB 33.705 33.705 32.333 1.372 RESID 194 (K): H 7.980 7.980 7.775 0.205 RESID 195 (T): N 105.020 105.020 108.341 -3.321 RESID 195 (T): HA 4.135 4.135 4.277 -0.142 RESID 195 (T): C 172.172 172.172 175.112 -2.940 RESID 195 (T): CA 60.781 60.781 61.844 -1.063 RESID 195 (T): CB 70.416 70.416 69.084 1.332 RESID 195 (T): H 6.915 6.915 7.647 -0.732 RESID 196 (R): N 120.967 120.967 123.022 -2.055 RESID 196 (R): HA 3.633 3.633 3.698 -0.065 RESID 196 (R): C 174.829 174.829 175.833 -1.004 RESID 196 (R): CA 54.929 54.929 56.543 -1.614 RESID 196 (R): CB 29.579 29.579 30.021 -0.442 RESID 196 (R): H 6.840 6.840 7.094 -0.254 RESID 197 (A): N 125.988 125.988 127.143 -1.155 RESID 197 (A): HA 3.620 3.620 4.392 -0.772 RESID 197 (A): C 176.655 176.655 177.222 -0.567 RESID 197 (A): CA 49.903 49.903 52.199 -2.296 RESID 197 (A): CB 19.320 19.320 20.420 -1.100 RESID 197 (A): H 8.141 8.141 8.314 -0.173 RESID 198 (A): N 125.248 125.248 123.646 1.602 RESID 198 (A): HA 4.036 4.036 4.366 -0.330 RESID 198 (A): C 178.829 178.829 178.715 0.114 RESID 198 (A): CA 52.408 52.408 52.199 0.209 RESID 198 (A): CB 18.181 18.181 19.521 -1.340 RESID 198 (A): H 9.117 9.117 8.886 0.231 RESID 199 (E): N 125.038 125.038 125.116 -0.078 RESID 199 (E): HA 4.177 4.177 4.075 0.102 RESID 199 (E): C 178.385 178.385 178.461 -0.076 RESID 199 (E): CA 62.031 62.031 60.120 1.911 RESID 199 (E): CB 28.399 28.399 29.620 -1.221 RESID 199 (E): H 9.882 9.882 9.148 0.734 RESID 200 (E): N 114.747 114.747 117.728 -2.981 RESID 200 (E): HA 3.769 3.769 4.004 -0.235 RESID 200 (E): C 178.560 178.560 178.868 -0.308 RESID 200 (E): CA 58.987 58.987 59.035 -0.048 RESID 200 (E): CB 28.130 28.130 28.419 -0.289 RESID 200 (E): H 9.287 9.287 9.086 0.201 RESID 201 (H): N 121.036 121.036 118.820 2.216 RESID 201 (H): HA 4.659 4.659 4.556 0.103 RESID 201 (H): C 178.727 178.727 177.349 1.378 RESID 201 (H): CA 57.886 57.886 59.148 -1.262 RESID 201 (H): CB 30.554 30.554 30.522 0.032 RESID 201 (H): H 7.402 7.402 7.525 -0.123 RESID 202 (V): N 124.600 124.600 120.649 3.951 RESID 202 (V): HA 3.822 3.822 3.671 0.151 RESID 202 (V): CA 66.065 66.065 66.967 -0.902 RESID 202 (V): CB 31.630 31.630 32.141 -0.511 RESID 202 (V): H 7.602 7.602 7.845 -0.243 RESID 203 (I): N 118.818 118.818 119.945 -1.127 RESID 203 (I): HA 4.718 4.718 3.933 0.785 RESID 203 (I): C 178.344 178.344 176.700 1.644 RESID 203 (I): CA 66.169 66.169 63.706 2.463 RESID 203 (I): CB 32.556 32.556 37.906 -5.350 RESID 203 (I): H 8.037 8.037 8.129 -0.092 RESID 204 (A): N 119.499 119.499 119.467 0.032 RESID 204 (A): HA 3.949 3.949 4.286 -0.337 RESID 204 (A): C 180.157 180.157 178.495 1.662 RESID 204 (A): CA 54.811 54.811 53.153 1.659 RESID 204 (A): CB 18.505 18.505 18.491 0.014 RESID 204 (A): H 7.783 7.783 7.961 -0.178 RESID 205 (G): N 103.052 103.052 106.986 -3.934 RESID 205 (G): C 176.036 176.036 174.980 1.056 RESID 205 (G): CA 46.224 46.224 44.831 1.393 RESID 205 (G): H 7.631 7.631 7.576 0.055 RESID 206 (W): N 118.700 118.700 121.546 -2.846 RESID 206 (W): HA 4.512 4.512 4.445 0.067 RESID 206 (W): CA 58.953 58.953 59.234 -0.281 RESID 206 (W): H 7.606 7.606 7.427 0.179 RESID 208 (P): C 175.934 175.934 178.571 -2.637 RESID 208 (P): CA 64.682 64.682 65.109 -0.427 RESID 208 (P): CB 32.811 32.811 31.155 1.656 RESID 209 (K): N 115.918 115.918 117.722 -1.804 RESID 209 (K): HA 4.519 4.519 4.304 0.215 RESID 209 (K): H 7.627 7.627 7.539 0.088 RESID 210 (V): HA 3.551 3.551 3.728 -0.177 RESID 210 (V): C 179.017 179.017 177.405 1.612 RESID 211 (N): N 115.675 115.675 115.238 0.437 RESID 211 (N): C 174.428 174.428 174.981 -0.553 RESID 211 (N): CA 52.521 52.521 54.542 -2.021 RESID 211 (N): CB 38.698 38.698 39.334 -0.636 RESID 211 (N): H 8.301 8.301 8.138 0.163 N HA C CA CB H RESID 3 (L): 4.922 -0.809 0.576 2.105 -2.857 0.341 RESID 4 (E): 4.237 0.193 -0.959 -0.375 0.323 -0.714 RESID 5 (I): -4.265 1.157 -1.018 -2.447 1.935 0.084 RESID 6 (C): -3.173 0.111 0.111 0.237 0.649 0.464 RESID 7 (V): -6.142 0.408 -0.951 -0.917 -0.244 -0.238 RESID 8 (K): -0.162 -0.244 0.091 0.693 0.831 -0.947 RESID 9 (A): 2.144 0.017 -1.176 -0.979 0.229 0.293 RESID 10 (A): 1.389 -0.442 -2.401 0.845 -2.964 0.595 RESID 11 (V): 3.367 0.273 -0.126 0.994 -0.673 0.872 RESID 12 (G): 1.211 ----- 0.347 0.069 ----- 0.085 RESID 13 (A): -0.357 -0.035 ----- -0.325 ----- 0.013 RESID 14 (P): ----- -0.249 -0.321 1.693 1.898 ----- RESID 15 (N): -4.050 -0.142 -0.774 -0.570 -2.324 0.017 RESID 16 (I): 5.250 -0.202 -0.096 -0.862 -2.148 0.781 RESID 17 (L): 3.681 -0.602 -1.970 1.660 -0.173 -0.345 RESID 18 (G): 3.268 ----- -2.329 1.266 ----- -0.145 RESID 19 (D): -6.889 0.189 0.576 -0.026 5.402 -0.122 RESID 20 (C): 4.592 -0.515 ----- 2.300 ----- 0.002 RESID 21 (P): ----- -0.591 0.662 -0.900 -0.310 ----- RESID 22 (F): 16.157 -0.308 1.246 2.278 0.462 1.183 RESID 23 (C): 7.647 1.344 0.653 1.777 2.851 2.355 RESID 24 (Q): 2.203 0.566 1.705 1.340 ----- 0.491 RESID 25 (R): -0.816 0.170 -2.345 ----- ----- -0.105 RESID 26 (V): -0.793 -0.074 -1.183 ----- ----- -0.365 RESID 27 (L): -0.264 -0.159 -0.299 ----- ----- 0.853 RESID 28 (L): -1.425 -0.076 -1.134 ----- ----- 1.518 RESID 29 (S): -1.014 -0.435 -1.932 ----- ----- -0.205 RESID 30 (L): -1.681 -1.148 0.249 ----- ----- 0.347 RESID 31 (E): -2.877 0.744 2.999 -0.067 0.051 0.204 RESID 32 (E): 0.631 -0.244 -0.418 0.752 -0.974 0.999 RESID 33 (K): -2.132 -0.164 -1.336 0.026 1.147 -0.285 RESID 34 (K): 0.881 -0.229 -0.310 -0.031 -1.134 0.306 RESID 35 (I): 1.645 -0.050 ----- 0.277 ----- 0.522 RESID 36 (P): ----- -0.871 0.708 0.113 -0.068 ----- RESID 37 (Y): -0.481 0.144 -0.994 -0.270 0.304 0.174 RESID 38 (K): -0.189 -0.259 -0.958 -0.296 1.485 0.031 RESID 39 (S): -0.504 0.449 -0.333 -1.434 ----- -0.344 RESID 40 (H): -5.277 -0.020 3.777 -0.907 -0.623 0.296 RESID 41 (L): -1.179 -0.579 -0.701 0.165 -1.405 0.167 RESID 42 (I): -0.398 -0.142 -0.409 -3.600 0.706 0.070 RESID 43 (N): 0.371 0.094 1.281 -1.779 -0.439 0.182 RESID 44 (L): 4.044 -0.349 0.648 1.177 0.406 0.252 RESID 45 (G): -0.184 ----- -0.825 0.436 ----- -0.103 RESID 46 (D): 2.616 0.130 -1.665 -1.723 -1.102 -0.762 RESID 47 (K): -3.185 -0.641 ----- 2.121 ----- 0.172 RESID 48 (P): ----- -0.046 0.045 -0.953 -0.382 ----- RESID 49 (Q): 3.590 -0.417 0.384 -0.141 -0.870 0.028 RESID 50 (W): -3.725 -0.110 ----- -1.536 -2.376 -0.582 RESID 51 (F): 5.349 -0.566 -2.064 -1.635 -0.110 -2.033 RESID 52 (L): -1.329 -0.583 0.732 -1.453 -0.938 -0.698 RESID 53 (E): -3.053 -0.267 -1.273 -0.373 -0.162 -0.588 RESID 54 (I): -1.720 0.746 0.293 -7.849 3.441 -0.414 RESID 55 (S): -0.804 -0.278 ----- -1.878 ----- -0.454 RESID 56 (P): ----- -0.235 1.139 0.484 -0.052 ----- RESID 57 (E): -1.776 -0.312 -0.305 0.226 -0.762 -0.096 RESID 58 (G): 0.234 ----- -1.067 -0.033 ----- 0.411 RESID 59 (K): -4.975 -0.197 0.731 0.488 2.724 -0.817 RESID 60 (V): -6.089 -0.451 ----- 0.089 ----- 0.502 RESID 61 (P): ----- 0.293 -0.166 -0.917 ----- ----- RESID 62 (V): -5.103 -0.830 -0.065 -0.080 -0.697 -0.889 RESID 63 (V): 0.884 0.701 -1.805 -1.154 2.850 0.582 RESID 64 (K): 1.269 -0.939 -0.790 -0.243 -2.090 -0.463 RESID 65 (I): 0.312 -0.206 -0.582 -1.631 -1.715 -0.126 RESID 66 (D): -1.660 ----- -1.002 0.641 -0.947 -0.234 RESID 67 (D): -0.033 -0.341 -0.326 -0.352 -0.233 -0.352 RESID 68 (K): 0.978 0.272 -1.493 -0.198 1.365 -0.202 RESID 69 (W): -1.908 -0.364 -0.151 2.994 -0.249 0.457 RESID 70 (V): 11.168 -0.570 -0.501 2.704 -1.027 1.120 RESID 71 (A): 5.510 0.127 0.239 -0.789 1.702 -0.356 RESID 72 (D): -8.679 -0.744 0.300 3.169 -1.865 -0.053 RESID 73 (S): 5.073 0.853 -0.983 3.135 -32.624 0.930 RESID 74 (D): -0.460 -0.317 0.643 1.129 0.177 -0.436 RESID 75 (V): 6.741 -0.523 2.509 0.397 -2.727 -0.013 RESID 76 (I): 3.707 -0.862 1.791 2.501 2.034 1.075 RESID 77 (V): -6.754 -0.364 0.812 2.834 -2.462 0.693 RESID 78 (G): -0.570 ----- 0.844 -0.467 ----- -0.723 RESID 79 (I): 0.800 0.032 1.285 0.835 ----- 0.401 RESID 80 (L): -3.644 -0.197 0.737 -0.547 0.084 0.781 RESID 81 (E): 0.967 -0.399 -2.153 -0.532 0.096 -0.222 RESID 82 (E): -2.800 -0.237 1.098 -0.074 0.242 -0.378 RESID 83 (K): -0.878 -0.364 0.501 1.133 0.464 0.512 RESID 84 (N): -5.357 0.327 ----- -0.653 ----- 0.096 RESID 85 (P): ----- -0.029 ----- ----- ----- ----- RESID 88 (P): ----- -0.248 1.256 0.597 -0.967 ----- RESID 89 (L): 1.353 -0.128 -0.045 -1.115 1.715 0.549 RESID 90 (A): -0.682 -0.340 0.962 1.509 1.204 -1.001 RESID 91 (T): 3.323 -0.244 ----- 2.207 ----- 0.947 RESID 92 (P): ----- 0.240 ----- ----- ----- ----- RESID 93 (P): ----- -0.466 0.149 2.539 -0.626 ----- RESID 94 (E): -1.383 -0.194 -1.013 -0.407 -1.492 0.727 RESID 95 (F): -0.755 0.644 -0.393 -2.869 1.400 -0.230 RESID 96 (A): -2.742 -0.029 -0.327 0.143 0.386 -0.381 RESID 97 (S): -5.519 0.328 -1.767 -3.105 0.578 0.762 RESID 98 (V): 3.645 -0.274 -1.721 -1.205 -1.372 -0.478 RESID 99 (G): 5.481 ----- 1.731 -1.905 ----- 0.518 RESID 100 (S): 0.590 -0.461 0.696 1.339 0.859 0.097 RESID 101 (K): -1.137 0.109 0.487 -2.511 -1.802 1.574 RESID 102 (I): 1.660 0.341 -1.288 1.142 ----- 0.328 RESID 103 (F): -0.718 ----- ----- 0.183 ----- 1.079 RESID 104 (P): ----- -0.171 1.140 0.478 -0.711 ----- RESID 105 (S): -3.208 0.490 1.477 0.100 ----- -0.161 RESID 106 (F): 8.700 0.032 -2.261 0.095 -1.235 1.150 RESID 107 (V): 1.700 -1.153 -0.367 0.524 0.525 0.665 RESID 108 (K): -4.822 -0.224 0.052 0.155 0.410 0.174 RESID 109 (F): 0.980 0.322 -1.297 -1.061 1.292 -0.582 RESID 110 (L): 0.551 -1.193 -1.024 0.438 -1.422 0.697 RESID 111 (K): -5.913 -0.466 -0.905 -0.037 0.335 -0.407 RESID 112 (S): 0.601 -0.540 2.644 1.121 -0.406 -0.631 RESID 113 (K): -0.566 0.052 -0.050 -1.499 0.786 0.110 RESID 114 (D): -1.251 0.129 ----- -1.306 ----- 0.252 RESID 115 (P): ----- 0.098 1.577 0.657 2.577 ----- RESID 116 (N): -4.703 0.548 1.234 -0.760 -0.205 0.318 RESID 117 (D): -5.538 -0.286 ----- -0.852 ----- -0.638 RESID 118 (G): 0.212 ----- 1.050 -1.806 ----- -0.267 RESID 119 (T): 3.971 0.121 3.327 0.865 1.096 1.067 RESID 120 (E): 5.929 -1.474 -1.179 0.327 ----- 0.836 RESID 121 (Q): -0.638 -0.051 0.179 1.749 -1.722 -0.035 RESID 122 (A): -1.826 -0.218 1.072 0.547 -0.235 0.681 RESID 123 (L): -2.246 -0.150 0.346 -0.197 -1.557 -0.750 RESID 124 (L): 0.357 -0.209 0.626 -0.035 -0.121 0.637 RESID 125 (E): 0.516 -0.129 -3.065 0.091 3.913 0.664 RESID 126 (E): -1.112 0.450 1.259 0.042 0.025 -0.354 RESID 127 (L): 2.577 -0.247 0.115 1.060 0.384 0.211 RESID 128 (K): 0.229 -0.215 0.987 -0.013 -0.247 1.041 RESID 129 (A): 1.073 0.015 1.520 -0.259 -0.736 0.267 RESID 130 (L): 1.944 -0.048 -0.934 -0.255 -1.000 -0.107 RESID 131 (D): 1.302 -0.368 -0.812 1.323 3.349 -0.009 RESID 132 (G): -3.872 ----- 0.920 -0.129 ----- 0.598 RESID 133 (H): 1.076 -0.179 1.374 1.355 1.321 0.104 RESID 134 (L): 2.435 0.196 -0.122 -1.076 1.612 0.380 RESID 135 (K): 2.970 -1.341 -1.520 0.366 -0.345 0.101 RESID 136 (V): 1.255 -0.285 0.367 -0.246 1.789 -1.210 RESID 137 (H): -1.157 -0.170 -3.423 -1.335 -3.212 0.307 RESID 138 (G): -4.734 ----- ----- 0.126 ----- -1.097 RESID 139 (P): ----- -0.012 -1.488 1.882 2.133 ----- RESID 140 (F): -0.075 0.476 -1.348 -3.130 -1.324 -0.157 RESID 141 (I): -2.033 1.901 -0.374 2.955 -2.191 0.428 RESID 142 (A): -2.708 -0.006 -1.343 -4.047 0.183 1.400 RESID 143 (G): 5.721 ----- -0.359 0.175 ----- -0.794 RESID 144 (E): 3.116 -0.512 0.801 1.564 -1.152 0.025 RESID 145 (K): 0.797 -0.001 0.356 -1.272 -0.031 -0.043 RESID 146 (I): 2.351 -0.788 -2.366 -1.116 1.877 -0.640 RESID 147 (T): 0.627 -0.251 -0.845 0.964 ----- 1.102 RESID 148 (A): 0.899 1.109 -1.347 0.141 0.176 0.845 RESID 149 (V): 5.357 0.737 -1.270 0.666 -0.291 0.870 RESID 150 (D): -2.021 -0.087 -0.950 -0.870 ----- -0.478 RESID 151 (L): -3.803 -0.064 -2.596 -1.873 -2.859 -0.861 RESID 152 (S): -5.583 -0.148 1.836 -2.211 0.429 -0.275 RESID 153 (L): -3.040 -0.913 0.961 0.962 0.935 0.581 RESID 154 (A): -2.109 -0.188 ----- 0.298 ----- 0.299 RESID 155 (P): ----- -0.035 0.206 0.744 2.392 ----- RESID 156 (K): -6.210 -0.669 -0.649 2.052 1.216 -1.147 RESID 157 (L): -3.371 0.195 -0.283 -0.524 -0.479 0.522 RESID 158 (Y): 0.349 0.405 -0.604 -1.391 0.083 -0.306 RESID 159 (H): -0.353 0.810 -1.578 3.568 3.106 -0.034 RESID 160 (L): -2.692 -0.110 3.389 0.358 1.716 -0.958 RESID 161 (E): -0.884 -0.100 1.330 0.228 -0.270 0.307 RESID 162 (V): -0.220 -0.116 1.390 -0.535 1.226 0.657 RESID 163 (A): -1.434 -0.026 0.936 0.461 -1.070 1.151 RESID 164 (L): -3.389 -0.177 2.105 0.980 -2.449 0.147 RESID 165 (G): 1.256 ----- -1.678 0.781 ----- -0.113 RESID 166 (H): -2.587 ----- -1.026 0.291 -0.017 -0.218 RESID 167 (F): -7.519 -0.433 0.445 2.006 -1.289 0.601 RESID 168 (K): -6.567 0.269 -0.202 -0.345 2.084 -0.624 RESID 169 (N): -1.552 -0.134 -1.013 -0.377 -1.035 -1.146 RESID 170 (W): -6.985 0.530 ----- 1.586 ----- -0.712 RESID 171 (P): ----- 0.358 ----- ----- ----- ----- RESID 172 (I): -2.243 0.447 ----- ----- ----- -0.360 RESID 173 (P): ----- -0.355 -0.037 1.744 0.001 ----- RESID 174 (D): 1.405 -0.422 -0.435 0.123 0.308 -0.797 RESID 175 (N): -4.801 -0.207 1.359 -0.598 -2.003 -0.374 RESID 176 (L): 6.712 -0.246 0.439 -0.993 -2.903 -0.007 RESID 177 (T): -7.756 -0.502 0.953 -0.454 -0.090 -0.923 RESID 178 (H): 1.006 -0.149 2.027 -0.361 -1.042 0.603 RESID 179 (V): 5.151 0.487 -0.667 1.828 0.321 0.980 RESID 180 (L): -2.500 -0.037 1.414 0.257 -0.829 0.790 RESID 181 (N): 1.079 -0.198 -2.116 -0.097 0.139 -0.502 RESID 182 (Y): 3.619 -0.151 -1.457 -0.302 2.578 -0.345 RESID 183 (I): -5.206 0.610 0.666 1.425 -0.092 0.288 RESID 184 (K): -0.544 -0.881 0.195 -0.366 -0.300 -0.390 RESID 185 (L): 0.050 0.432 0.377 -0.296 0.488 0.278 RESID 186 (L): -0.026 -0.265 -5.703 -0.146 0.131 -0.066 RESID 187 (F): -3.866 -0.558 1.856 -4.852 -4.832 0.237 RESID 188 (S): -3.102 -0.225 1.411 1.063 1.038 -0.362 RESID 189 (R): -0.769 -0.426 -2.237 2.001 -1.978 -0.927 RESID 190 (E): 1.191 -0.219 -0.397 -0.213 -0.241 -0.036 RESID 191 (S): -2.939 -0.491 -0.187 -0.268 ----- 0.031 RESID 192 (F): 7.123 -1.015 -0.588 1.942 1.762 -1.505 RESID 193 (K): -0.781 -0.313 0.228 1.142 -0.256 -0.107 RESID 194 (K): -3.515 -0.094 -0.386 -0.366 1.372 0.205 RESID 195 (T): -3.321 -0.142 -2.940 -1.063 1.332 -0.732 RESID 196 (R): -2.055 -0.065 -1.004 -1.614 -0.442 -0.254 RESID 197 (A): -1.155 -0.772 -0.567 -2.296 -1.100 -0.173 RESID 198 (A): 1.602 -0.330 0.114 0.209 -1.340 0.231 RESID 199 (E): -0.078 0.102 -0.076 1.911 -1.221 0.734 RESID 200 (E): -2.981 -0.235 -0.308 -0.048 -0.289 0.201 RESID 201 (H): 2.216 0.103 1.378 -1.262 0.032 -0.123 RESID 202 (V): 3.951 0.151 ----- -0.902 -0.511 -0.243 RESID 203 (I): -1.127 0.785 1.644 2.463 -5.350 -0.092 RESID 204 (A): 0.032 -0.337 1.662 1.659 0.014 -0.178 RESID 205 (G): -3.934 ----- 1.056 1.393 ----- 0.055 RESID 206 (W): -2.846 0.067 ----- -0.281 ----- 0.179 RESID 208 (P): ----- ----- -2.637 -0.427 1.656 ----- RESID 209 (K): -1.804 0.215 ----- ----- ----- 0.088 RESID 210 (V): ----- -0.177 1.612 ----- ----- ----- RESID 211 (N): 0.437 ----- -0.553 -2.021 -0.636 0.163 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 188 Average Difference: 0.311 +/- 3.619 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 212 Average Difference: 0.083 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 185 Average Difference: 0.128 +/- 1.382 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 195 Average Difference: -0.030 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 3.034 ppm Count: 159 Average Difference: 0.273 +/- 3.031 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 188 Average Difference: -0.064 +/- 0.629 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.270 -0.422 RESID 2 (A): C 173.222 173.222 175.526 -2.304 RESID 2 (A): CA 51.367 51.367 52.402 -1.035 RESID 2 (A): CB 17.444 17.444 19.114 -1.670 RESID 3 (L): N 122.319 122.319 114.219 8.100 RESID 3 (L): HA 4.444 4.444 5.068 -0.624 RESID 3 (L): C 175.857 175.857 174.901 0.956 RESID 3 (L): CA 55.803 55.803 54.090 1.714 RESID 3 (L): CB 42.463 42.463 45.298 -2.835 RESID 3 (L): H 8.213 8.213 8.193 0.020 RESID 4 (E): N 122.191 122.191 119.496 2.695 RESID 4 (E): HA 5.388 5.388 5.374 0.014 RESID 4 (E): C 174.434 174.434 175.339 -0.905 RESID 4 (E): CA 54.926 54.926 54.384 0.542 RESID 4 (E): CB 33.875 33.875 33.458 0.417 RESID 4 (E): H 7.559 7.559 8.241 -0.682 RESID 5 (I): N 118.743 118.743 124.044 -5.301 RESID 5 (I): HA 5.698 5.698 4.766 0.932 RESID 5 (I): C 173.632 173.632 175.787 -2.155 RESID 5 (I): CA 57.956 57.956 60.010 -2.054 RESID 5 (I): CB 42.474 42.474 41.953 0.521 RESID 5 (I): H 8.926 8.926 7.985 0.941 RESID 6 (C): N 124.294 124.294 122.661 1.633 RESID 6 (C): HA 5.635 5.635 5.073 0.562 RESID 6 (C): C 174.149 174.149 172.835 1.314 RESID 6 (C): CA 57.738 57.738 58.194 -0.456 RESID 6 (C): CB 29.415 29.415 30.383 -0.968 RESID 6 (C): H 9.212 9.212 8.613 0.599 RESID 7 (V): N 112.896 112.896 119.567 -6.671 RESID 7 (V): HA 5.021 5.021 4.696 0.325 RESID 7 (V): C 172.892 172.892 173.596 -0.704 RESID 7 (V): CA 58.150 58.150 58.797 -0.647 RESID 7 (V): CB 35.177 35.177 35.212 -0.036 RESID 7 (V): H 8.603 8.603 8.244 0.359 RESID 8 (K): N 122.147 122.147 122.084 0.063 RESID 8 (K): HA 4.180 4.180 4.071 0.109 RESID 8 (K): C 176.317 176.317 176.527 -0.210 RESID 8 (K): CA 57.123 57.123 57.323 -0.200 RESID 8 (K): CB 33.884 33.884 32.234 1.650 RESID 8 (K): H 7.056 7.056 8.543 -1.487 RESID 9 (A): N 131.173 131.173 129.359 1.814 RESID 9 (A): HA 4.375 4.375 4.366 0.009 RESID 9 (A): C 176.185 176.185 177.113 -0.928 RESID 9 (A): CA 50.563 50.563 51.276 -0.713 RESID 9 (A): CB 19.909 19.909 19.657 0.252 RESID 9 (A): H 8.522 8.522 8.063 0.459 RESID 10 (A): N 123.972 123.972 122.007 1.965 RESID 10 (A): HA 3.816 3.816 3.971 -0.155 RESID 10 (A): C 175.228 175.228 177.198 -1.970 RESID 10 (A): CA 52.434 52.434 51.991 0.443 RESID 10 (A): CB 16.315 16.315 18.584 -2.269 RESID 10 (A): H 8.300 8.300 7.911 0.389 RESID 11 (V): N 126.998 126.998 123.271 3.727 RESID 11 (V): HA 4.015 4.015 3.738 0.277 RESID 11 (V): C 176.595 176.595 177.507 -0.912 RESID 11 (V): CA 65.137 65.137 64.433 0.704 RESID 11 (V): CB 30.902 30.902 31.446 -0.544 RESID 11 (V): H 8.891 8.891 8.638 0.253 RESID 12 (G): N 115.319 115.319 116.035 -0.716 RESID 12 (G): C 173.856 173.856 173.978 -0.122 RESID 12 (G): CA 44.932 44.932 44.897 0.035 RESID 12 (G): H 8.724 8.724 8.822 -0.098 RESID 13 (A): N 122.777 122.777 122.721 0.056 RESID 13 (A): HA 4.606 4.606 4.578 0.028 RESID 13 (A): CA 50.275 50.275 50.234 0.041 RESID 13 (A): H 7.484 7.484 7.343 0.141 RESID 14 (P): HA 4.210 4.210 4.419 -0.209 RESID 14 (P): C 175.142 175.142 175.649 -0.507 RESID 14 (P): CA 64.241 64.241 63.133 1.108 RESID 14 (P): CB 32.002 32.002 31.413 0.589 RESID 15 (N): N 113.015 113.015 120.516 -7.501 RESID 15 (N): HA 4.669 4.669 4.746 -0.077 RESID 15 (N): C 173.734 173.734 174.684 -0.950 RESID 15 (N): CA 52.463 52.463 53.689 -1.226 RESID 15 (N): CB 38.029 38.029 40.446 -2.417 RESID 15 (N): H 8.118 8.118 8.362 -0.244 RESID 16 (I): N 123.096 123.096 121.677 1.419 RESID 16 (I): HA 4.120 4.120 4.509 -0.389 RESID 16 (I): C 173.791 173.791 175.346 -1.555 RESID 16 (I): CA 59.097 59.097 60.527 -1.430 RESID 16 (I): CB 39.026 39.026 39.719 -0.693 RESID 16 (I): H 8.103 8.103 7.866 0.237 RESID 17 (L): N 127.361 127.361 122.413 4.948 RESID 17 (L): HA 3.671 3.671 4.400 -0.729 RESID 17 (L): C 174.960 174.960 176.317 -1.357 RESID 17 (L): CA 57.165 57.165 55.742 1.423 RESID 17 (L): CB 42.017 42.017 42.213 -0.196 RESID 17 (L): H 8.164 8.164 8.489 -0.325 RESID 18 (G): N 111.499 111.499 107.342 4.157 RESID 18 (G): C 171.844 171.844 173.304 -1.460 RESID 18 (G): CA 44.740 44.740 43.594 1.145 RESID 18 (G): H 7.777 7.777 8.280 -0.503 RESID 19 (D): N 111.392 111.392 121.412 -10.020 RESID 19 (D): HA 4.434 4.434 4.893 -0.459 RESID 19 (D): C 175.221 175.221 174.545 0.676 RESID 19 (D): CA 53.177 53.177 54.587 -1.411 RESID 19 (D): CB 43.313 43.313 41.310 2.003 RESID 19 (D): H 8.337 8.337 8.621 -0.284 RESID 20 (C): N 125.162 125.162 123.993 1.169 RESID 20 (C): HA 4.515 4.515 4.845 -0.330 RESID 20 (C): CA 58.197 58.197 56.288 1.909 RESID 20 (C): H 7.851 7.851 8.048 -0.197 RESID 21 (P): HA 4.025 4.025 4.332 -0.307 RESID 21 (P): C 178.610 178.610 177.760 0.850 RESID 21 (P): CA 64.429 64.429 65.213 -0.784 RESID 21 (P): CB 31.806 31.806 32.015 -0.209 RESID 22 (F): N 130.369 130.369 114.809 15.560 RESID 22 (F): HA 4.170 4.170 4.401 -0.231 RESID 22 (F): C 178.858 178.858 177.586 1.272 RESID 22 (F): CA 61.118 61.118 58.830 2.288 RESID 22 (F): CB 37.816 37.816 37.232 0.584 RESID 22 (F): H 9.171 9.171 7.566 1.605 RESID 23 (C): N 126.329 126.329 120.121 6.208 RESID 23 (C): HA 5.487 5.487 3.934 1.553 RESID 23 (C): C 177.495 177.495 176.499 0.996 RESID 23 (C): CA 64.160 64.160 62.843 1.317 RESID 23 (C): CB 29.302 29.302 26.542 2.760 RESID 23 (C): H 10.200 10.200 7.890 2.310 RESID 24 (Q): N 119.585 119.585 118.250 1.335 RESID 24 (Q): HA 4.694 4.694 4.156 0.538 RESID 24 (Q): C 180.149 180.149 178.817 1.332 RESID 24 (Q): CA 59.793 59.793 57.759 2.034 RESID 24 (Q): H 8.490 8.490 7.928 0.562 RESID 25 (R): N 118.568 118.568 121.408 -2.840 RESID 25 (R): HA 4.289 4.289 4.276 0.013 RESID 25 (R): C 176.331 176.331 178.823 -2.492 RESID 25 (R): H 7.476 7.476 7.591 -0.115 RESID 26 (V): N 118.806 118.806 119.850 -1.044 RESID 26 (V): HA 3.658 3.658 3.843 -0.185 RESID 26 (V): C 176.818 176.818 177.203 -0.385 RESID 26 (V): H 7.165 7.165 7.604 -0.439 RESID 27 (L): N 119.846 119.846 120.448 -0.602 RESID 27 (L): HA 3.688 3.688 3.820 -0.132 RESID 27 (L): C 178.651 178.651 179.271 -0.620 RESID 27 (L): H 8.147 8.147 7.324 0.823 RESID 28 (L): N 117.145 117.145 120.269 -3.124 RESID 28 (L): HA 3.681 3.681 4.115 -0.434 RESID 28 (L): C 178.526 178.526 178.703 -0.177 RESID 28 (L): H 9.178 9.178 8.109 1.069 RESID 29 (S): N 114.735 114.735 115.769 -1.034 RESID 29 (S): HA 3.757 3.757 4.182 -0.425 RESID 29 (S): C 174.586 174.586 176.968 -2.382 RESID 29 (S): H 7.258 7.258 7.777 -0.519 RESID 30 (L): N 120.722 120.722 122.633 -1.911 RESID 30 (L): HA 3.102 3.102 4.120 -1.018 RESID 30 (L): C 179.040 179.040 178.826 0.214 RESID 30 (L): H 7.821 7.821 7.833 -0.012 RESID 31 (E): N 115.934 115.934 119.510 -3.576 RESID 31 (E): HA 4.937 4.937 4.276 0.661 RESID 31 (E): C 181.549 181.549 178.792 2.757 RESID 31 (E): CA 58.679 58.679 58.598 0.081 RESID 31 (E): CB 29.437 29.437 29.499 -0.062 RESID 31 (E): H 8.321 8.321 7.894 0.427 RESID 32 (E): N 118.896 118.896 119.559 -0.663 RESID 32 (E): HA 3.933 3.933 4.192 -0.259 RESID 32 (E): C 178.135 178.135 178.352 -0.217 RESID 32 (E): CA 58.963 58.963 58.342 0.621 RESID 32 (E): CB 28.669 28.669 29.619 -0.950 RESID 32 (E): H 8.709 8.709 8.053 0.656 RESID 33 (K): N 114.721 114.721 115.379 -0.658 RESID 33 (K): HA 4.072 4.072 4.323 -0.251 RESID 33 (K): C 174.459 174.459 175.689 -1.230 RESID 33 (K): CA 56.231 56.231 56.400 -0.169 RESID 33 (K): CB 33.877 33.877 32.873 1.004 RESID 33 (K): H 7.491 7.491 7.642 -0.151 RESID 34 (K): N 116.758 116.758 116.647 0.111 RESID 34 (K): HA 3.776 3.776 4.070 -0.294 RESID 34 (K): C 175.711 175.711 176.645 -0.934 RESID 34 (K): CA 56.894 56.894 57.035 -0.141 RESID 34 (K): CB 28.836 28.836 29.772 -0.936 RESID 34 (K): H 7.663 7.663 7.550 0.113 RESID 35 (I): N 122.098 122.098 115.081 7.017 RESID 35 (I): HA 4.304 4.304 4.546 -0.242 RESID 35 (I): CA 58.622 58.622 58.342 0.280 RESID 35 (I): H 8.080 8.080 7.815 0.265 RESID 36 (P): HA 3.630 3.630 4.604 -0.974 RESID 36 (P): C 176.140 176.140 175.706 0.434 RESID 36 (P): CA 62.719 62.719 62.872 -0.153 RESID 36 (P): CB 32.369 32.369 32.089 0.280 RESID 37 (Y): N 116.131 116.131 117.851 -1.720 RESID 37 (Y): HA 5.330 5.330 5.428 -0.098 RESID 37 (Y): C 173.387 173.387 174.160 -0.773 RESID 37 (Y): CA 55.470 55.470 55.933 -0.463 RESID 37 (Y): CB 41.591 41.591 41.054 0.537 RESID 37 (Y): H 7.800 7.800 7.969 -0.169 RESID 38 (K): N 121.946 121.946 121.591 0.355 RESID 38 (K): HA 4.431 4.431 4.705 -0.274 RESID 38 (K): C 174.738 174.738 175.164 -0.426 RESID 38 (K): CA 54.361 54.361 56.362 -2.001 RESID 38 (K): CB 34.923 34.923 35.216 -0.293 RESID 38 (K): H 8.503 8.503 8.808 -0.305 RESID 39 (S): N 120.077 120.077 117.117 2.960 RESID 39 (S): HA 5.385 5.385 3.970 1.415 RESID 39 (S): C 173.918 173.918 172.198 1.720 RESID 39 (S): CA 56.397 56.397 58.876 -2.479 RESID 39 (S): H 8.582 8.582 8.862 -0.280 RESID 40 (H): N 122.433 122.433 118.139 4.294 RESID 40 (H): HA 4.869 4.869 5.171 -0.302 RESID 40 (H): C 177.411 177.411 173.027 4.384 RESID 40 (H): CA 54.135 54.135 54.850 -0.715 RESID 40 (H): CB 31.834 31.834 29.415 2.419 RESID 40 (H): H 9.181 9.181 8.336 0.845 RESID 41 (L): N 124.941 124.941 116.487 8.454 RESID 41 (L): HA 4.212 4.212 5.273 -1.061 RESID 41 (L): C 176.019 176.019 173.974 2.045 RESID 41 (L): CA 54.091 54.091 53.768 0.323 RESID 41 (L): CB 41.484 41.484 45.674 -4.190 RESID 41 (L): H 8.962 8.962 7.807 1.155 RESID 42 (I): N 125.196 125.196 113.866 11.330 RESID 42 (I): HA 3.872 3.872 4.476 -0.604 RESID 42 (I): C 174.635 174.635 173.344 1.291 RESID 42 (I): CA 57.216 57.216 59.343 -2.127 RESID 42 (I): CB 39.117 39.117 41.925 -2.808 RESID 42 (I): H 9.004 9.004 7.991 1.013 RESID 43 (N): N 127.683 127.683 123.023 4.660 RESID 43 (N): HA 4.656 4.656 4.719 -0.063 RESID 43 (N): C 176.253 176.253 175.983 0.270 RESID 43 (N): CA 50.962 50.962 51.636 -0.674 RESID 43 (N): CB 36.858 36.858 37.194 -0.336 RESID 43 (N): H 8.886 8.886 8.865 0.021 RESID 44 (L): N 125.852 125.852 121.392 4.460 RESID 44 (L): HA 3.699 3.699 3.959 -0.260 RESID 44 (L): C 177.784 177.784 176.295 1.489 RESID 44 (L): CA 56.673 56.673 55.370 1.304 RESID 44 (L): CB 40.064 40.064 39.998 0.066 RESID 44 (L): H 8.334 8.334 8.053 0.281 RESID 45 (G): N 105.251 105.251 102.217 3.034 RESID 45 (G): C 173.363 173.363 174.383 -1.020 RESID 45 (G): CA 45.032 45.032 44.815 0.217 RESID 45 (G): H 8.057 8.057 8.106 -0.049 RESID 46 (D): N 122.673 122.673 122.915 -0.242 RESID 46 (D): HA 4.514 4.514 4.751 -0.237 RESID 46 (D): C 173.785 173.785 175.627 -1.842 RESID 46 (D): CA 52.786 52.786 53.700 -0.914 RESID 46 (D): CB 39.985 39.985 39.729 0.256 RESID 46 (D): H 7.352 7.352 7.808 -0.456 RESID 47 (K): N 123.186 123.186 123.964 -0.778 RESID 47 (K): HA 3.955 3.955 4.744 -0.789 RESID 47 (K): CA 55.241 55.241 53.529 1.712 RESID 47 (K): H 8.417 8.417 7.483 0.934 RESID 48 (P): HA 4.450 4.450 4.515 -0.065 RESID 48 (P): C 177.591 177.591 177.625 -0.034 RESID 48 (P): CA 61.590 61.590 62.604 -1.014 RESID 48 (P): CB 32.544 32.544 32.796 -0.252 RESID 49 (Q): N 123.601 123.601 119.497 4.104 RESID 49 (Q): HA 3.692 3.692 4.020 -0.328 RESID 49 (Q): C 178.311 178.311 178.169 0.142 RESID 49 (Q): CA 59.294 59.294 59.343 -0.049 RESID 49 (Q): CB 27.497 27.497 28.556 -1.059 RESID 49 (Q): H 8.874 8.874 8.732 0.142 RESID 50 (W): N 114.994 114.994 121.306 -6.312 RESID 50 (W): HA 4.132 4.132 4.515 -0.383 RESID 50 (W): CA 58.508 58.508 59.972 -1.464 RESID 50 (W): CB 26.997 26.997 29.018 -2.021 RESID 50 (W): H 7.970 7.970 8.399 -0.429 RESID 51 (F): N 122.480 122.480 117.634 4.846 RESID 51 (F): HA 3.400 3.400 3.681 -0.281 RESID 51 (F): C 175.345 175.345 176.265 -0.920 RESID 51 (F): CA 59.355 59.355 60.208 -0.853 RESID 51 (F): CB 38.476 38.476 39.952 -1.476 RESID 51 (F): H 5.898 5.898 8.177 -2.279 RESID 52 (L): N 120.486 120.486 118.425 2.061 RESID 52 (L): HA 3.506 3.506 3.878 -0.372 RESID 52 (L): C 178.694 178.694 177.854 0.840 RESID 52 (L): CA 55.953 55.953 56.831 -0.878 RESID 52 (L): CB 40.775 40.775 41.526 -0.751 RESID 52 (L): H 7.023 7.023 7.404 -0.381 RESID 53 (E): N 115.068 115.068 117.045 -1.977 RESID 53 (E): HA 3.744 3.744 3.970 -0.226 RESID 53 (E): C 177.190 177.190 176.325 0.865 RESID 53 (E): CA 58.228 58.228 57.917 0.311 RESID 53 (E): CB 29.441 29.441 29.746 -0.305 RESID 53 (E): H 7.178 7.178 7.620 -0.442 RESID 54 (I): N 115.822 115.822 117.464 -1.642 RESID 54 (I): HA 3.991 3.991 2.705 1.286 RESID 54 (I): C 176.523 176.523 174.927 1.596 RESID 54 (I): CA 55.349 55.349 60.757 -5.408 RESID 54 (I): CB 41.426 41.426 38.703 2.723 RESID 54 (I): H 6.613 6.613 6.864 -0.251 RESID 55 (S): N 113.054 113.054 115.068 -2.014 RESID 55 (S): HA 4.421 4.421 4.109 0.312 RESID 55 (S): CA 53.131 53.131 55.690 -2.559 RESID 55 (S): H 7.349 7.349 6.922 0.427 RESID 56 (P): HA 4.253 4.253 4.436 -0.183 RESID 56 (P): C 178.505 178.505 177.157 1.348 RESID 56 (P): CA 64.897 64.897 64.461 0.436 RESID 56 (P): CB 32.053 32.053 31.981 0.072 RESID 57 (E): N 114.958 114.958 116.394 -1.436 RESID 57 (E): HA 4.143 4.143 4.511 -0.368 RESID 57 (E): C 177.257 177.257 176.892 0.365 RESID 57 (E): CA 56.067 56.067 55.764 0.304 RESID 57 (E): CB 29.651 29.651 30.122 -0.471 RESID 57 (E): H 8.398 8.398 8.320 0.078 RESID 58 (G): N 109.464 109.464 107.406 2.058 RESID 58 (G): C 173.105 173.105 173.272 -0.167 RESID 58 (G): CA 46.463 46.463 46.419 0.045 RESID 58 (G): H 8.425 8.425 7.650 0.775 RESID 59 (K): N 117.040 117.040 118.650 -1.610 RESID 59 (K): HA 4.298 4.298 4.717 -0.419 RESID 59 (K): C 175.997 175.997 175.709 0.288 RESID 59 (K): CA 56.030 56.030 55.417 0.613 RESID 59 (K): CB 34.302 34.302 32.035 2.267 RESID 59 (K): H 6.747 6.747 7.832 -1.085 RESID 60 (V): N 109.975 109.975 116.026 -6.051 RESID 60 (V): HA 4.318 4.318 4.793 -0.475 RESID 60 (V): CA 58.159 58.159 58.367 -0.208 RESID 60 (V): H 7.883 7.883 7.734 0.149 RESID 61 (P): HA 5.202 5.202 4.876 0.326 RESID 61 (P): C 175.919 175.919 176.954 -1.035 RESID 61 (P): CA 61.583 61.583 62.971 -1.388 RESID 62 (V): N 113.035 113.035 113.559 -0.524 RESID 62 (V): HA 3.963 3.963 4.662 -0.699 RESID 62 (V): C 174.919 174.919 174.330 0.589 RESID 62 (V): CA 60.500 60.500 59.764 0.737 RESID 62 (V): CB 35.179 35.179 35.441 -0.262 RESID 62 (V): H 7.569 7.569 8.661 -1.092 RESID 63 (V): N 124.000 124.000 120.295 3.705 RESID 63 (V): HA 5.307 5.307 4.434 0.873 RESID 63 (V): C 172.715 172.715 174.401 -1.686 RESID 63 (V): CA 59.545 59.545 61.187 -1.642 RESID 63 (V): CB 35.907 35.907 34.702 1.205 RESID 63 (V): H 9.122 9.122 8.372 0.750 RESID 64 (K): N 130.388 130.388 129.126 1.262 RESID 64 (K): HA 4.067 4.067 4.587 -0.520 RESID 64 (K): C 174.781 174.781 175.862 -1.081 RESID 64 (K): CA 54.922 54.922 55.350 -0.428 RESID 64 (K): CB 30.886 30.886 32.522 -1.636 RESID 64 (K): H 8.208 8.208 8.588 -0.380 RESID 65 (I): N 128.922 128.922 126.245 2.677 RESID 65 (I): HA 4.019 4.019 4.004 0.015 RESID 65 (I): C 174.635 174.635 175.719 -1.084 RESID 65 (I): CA 59.785 59.785 61.645 -1.860 RESID 65 (I): CB 35.970 35.970 37.617 -1.647 RESID 65 (I): H 8.626 8.626 8.150 0.476 RESID 66 (D): N 127.369 127.369 129.968 -2.599 RESID 66 (D): C 174.467 174.467 175.415 -0.948 RESID 66 (D): CA 56.148 56.148 55.324 0.824 RESID 66 (D): CB 38.893 38.893 39.700 -0.807 RESID 66 (D): H 8.866 8.866 9.062 -0.196 RESID 67 (D): N 113.944 113.944 112.980 0.964 RESID 67 (D): HA 4.070 4.070 4.284 -0.214 RESID 67 (D): C 174.427 174.427 175.086 -0.659 RESID 67 (D): CA 55.156 55.156 55.733 -0.577 RESID 67 (D): CB 40.421 40.421 40.461 -0.040 RESID 67 (D): H 8.434 8.434 8.615 -0.181 RESID 68 (K): N 119.956 119.956 119.175 0.781 RESID 68 (K): HA 4.572 4.572 4.758 -0.186 RESID 68 (K): C 174.040 174.040 175.379 -1.339 RESID 68 (K): CA 54.676 54.676 54.616 0.060 RESID 68 (K): CB 35.489 35.489 34.069 1.420 RESID 68 (K): H 7.577 7.577 7.916 -0.339 RESID 69 (W): N 122.853 122.853 123.611 -0.758 RESID 69 (W): HA 4.854 4.854 5.465 -0.611 RESID 69 (W): C 176.556 176.556 175.141 1.415 RESID 69 (W): CA 56.882 56.882 55.492 1.390 RESID 69 (W): CB 28.888 28.888 30.787 -1.899 RESID 69 (W): H 8.687 8.687 8.324 0.363 RESID 70 (V): N 127.990 127.990 123.090 4.900 RESID 70 (V): HA 4.129 4.129 4.309 -0.180 RESID 70 (V): C 173.745 173.745 174.255 -0.510 RESID 70 (V): CA 62.587 62.587 61.287 1.300 RESID 70 (V): CB 34.259 34.259 35.198 -0.939 RESID 70 (V): H 9.547 9.547 8.277 1.270 RESID 71 (A): N 129.558 129.558 128.171 1.387 RESID 71 (A): HA 4.967 4.967 4.439 0.528 RESID 71 (A): C 176.223 176.223 175.018 1.205 RESID 71 (A): CA 50.761 50.761 52.184 -1.423 RESID 71 (A): CB 21.705 21.705 20.993 0.712 RESID 71 (A): H 8.255 8.255 8.469 -0.214 RESID 72 (D): N 111.587 111.587 120.117 -8.530 RESID 72 (D): HA 4.074 4.074 4.552 -0.478 RESID 72 (D): C 177.047 177.047 175.785 1.262 RESID 72 (D): CA 56.238 56.238 53.323 2.915 RESID 72 (D): CB 40.919 40.919 43.285 -2.366 RESID 72 (D): H 7.976 7.976 8.048 -0.072 RESID 73 (S): N 121.884 121.884 115.006 6.878 RESID 73 (S): HA 4.703 4.703 3.551 1.152 RESID 73 (S): C 174.737 174.737 175.562 -0.825 RESID 73 (S): CA 63.512 63.512 61.140 2.372 RESID 73 (S): CB 29.925 29.925 62.882 -32.957 RESID 73 (S): H 9.236 9.236 7.821 1.415 RESID 74 (D): N 120.812 120.812 119.975 0.837 RESID 74 (D): HA 4.228 4.228 4.542 -0.314 RESID 74 (D): C 178.633 178.633 178.393 0.240 RESID 74 (D): CA 57.903 57.903 56.294 1.609 RESID 74 (D): CB 40.768 40.768 40.383 0.385 RESID 74 (D): H 8.115 8.115 8.451 -0.336 RESID 75 (V): N 122.478 122.478 115.631 6.847 RESID 75 (V): HA 3.542 3.542 3.851 -0.309 RESID 75 (V): C 179.590 179.590 177.142 2.448 RESID 75 (V): CA 65.454 65.454 65.029 0.425 RESID 75 (V): CB 29.243 29.243 31.457 -2.214 RESID 75 (V): H 7.368 7.368 7.665 -0.297 RESID 76 (I): N 118.682 118.682 118.104 0.578 RESID 76 (I): HA 3.090 3.090 3.889 -0.799 RESID 76 (I): C 177.629 177.629 176.453 1.176 RESID 76 (I): CA 65.986 65.986 62.573 3.413 RESID 76 (I): CB 38.893 38.893 37.999 0.894 RESID 76 (I): H 8.717 8.717 7.395 1.322 RESID 77 (V): N 112.358 112.358 116.509 -4.151 RESID 77 (V): HA 3.644 3.644 3.776 -0.132 RESID 77 (V): C 178.463 178.463 176.750 1.713 RESID 77 (V): CA 66.791 66.791 64.406 2.385 RESID 77 (V): CB 30.486 30.486 32.184 -1.698 RESID 77 (V): H 7.923 7.923 7.169 0.754 RESID 78 (G): N 108.147 108.147 106.260 1.887 RESID 78 (G): C 176.557 176.557 175.705 0.852 RESID 78 (G): CA 46.996 46.996 46.154 0.842 RESID 78 (G): H 7.373 7.373 7.347 0.026 RESID 79 (I): N 124.258 124.258 124.521 -0.263 RESID 79 (I): HA 3.789 3.789 3.804 -0.015 RESID 79 (I): C 178.569 178.569 177.484 1.085 RESID 79 (I): CA 64.946 64.946 64.559 0.387 RESID 79 (I): H 7.900 7.900 7.667 0.233 RESID 80 (L): N 117.638 117.638 121.039 -3.401 RESID 80 (L): HA 3.721 3.721 3.924 -0.203 RESID 80 (L): C 178.708 178.708 177.391 1.317 RESID 80 (L): CA 57.887 57.887 58.501 -0.613 RESID 80 (L): CB 41.708 41.708 41.752 -0.044 RESID 80 (L): H 8.332 8.332 7.677 0.655 RESID 81 (E): N 117.844 117.844 116.164 1.680 RESID 81 (E): HA 3.630 3.630 4.063 -0.433 RESID 81 (E): C 177.263 177.263 179.136 -1.873 RESID 81 (E): CA 58.441 58.441 59.099 -0.658 RESID 81 (E): CB 29.607 29.607 29.331 0.277 RESID 81 (E): H 7.444 7.444 8.166 -0.722 RESID 82 (E): N 117.032 117.032 120.181 -3.149 RESID 82 (E): HA 3.860 3.860 4.066 -0.206 RESID 82 (E): C 178.850 178.850 177.795 1.055 RESID 82 (E): CA 58.686 58.686 58.792 -0.106 RESID 82 (E): CB 29.866 29.866 29.613 0.253 RESID 82 (E): H 7.352 7.352 7.755 -0.403 RESID 83 (K): N 115.040 115.040 116.060 -1.020 RESID 83 (K): HA 4.012 4.012 4.294 -0.282 RESID 83 (K): C 176.701 176.701 176.277 0.424 RESID 83 (K): CA 57.068 57.068 56.204 0.864 RESID 83 (K): CB 33.157 33.157 32.409 0.748 RESID 83 (K): H 8.178 8.178 7.661 0.517 RESID 84 (N): N 115.812 115.812 119.531 -3.719 RESID 84 (N): HA 5.094 5.094 5.021 0.073 RESID 84 (N): CA 50.993 50.993 50.492 0.501 RESID 84 (N): H 7.568 7.568 7.511 0.057 RESID 85 (P): HA 4.522 4.522 4.401 0.121 RESID 88 (P): HA 4.404 4.404 4.575 -0.171 RESID 88 (P): C 177.373 177.373 175.783 1.590 RESID 88 (P): CA 63.203 63.203 62.459 0.744 RESID 88 (P): CB 32.108 32.108 32.794 -0.686 RESID 89 (L): N 122.635 122.635 123.261 -0.626 RESID 89 (L): HA 4.527 4.527 4.607 -0.080 RESID 89 (L): C 175.965 175.965 175.636 0.329 RESID 89 (L): CA 53.265 53.265 54.840 -1.575 RESID 89 (L): CB 44.294 44.294 43.140 1.154 RESID 89 (L): H 9.718 9.718 8.545 1.173 RESID 90 (A): N 122.752 122.752 124.783 -2.031 RESID 90 (A): HA 4.026 4.026 4.458 -0.432 RESID 90 (A): C 177.874 177.874 176.815 1.059 RESID 90 (A): CA 53.715 53.715 52.042 1.673 RESID 90 (A): CB 18.560 18.560 17.390 1.170 RESID 90 (A): H 7.170 7.170 8.110 -0.940 RESID 91 (T): N 122.865 122.865 118.961 3.904 RESID 91 (T): HA 4.369 4.369 4.651 -0.282 RESID 91 (T): CA 61.192 61.192 59.269 1.923 RESID 91 (T): H 8.714 8.714 7.556 1.158 RESID 92 (P): HA 5.148 5.148 4.953 0.195 RESID 93 (P): HA 4.065 4.065 4.497 -0.432 RESID 93 (P): C 178.504 178.504 178.387 0.117 RESID 93 (P): CA 65.229 65.229 62.578 2.651 RESID 93 (P): CB 31.823 31.823 33.048 -1.225 RESID 94 (E): N 117.719 117.719 119.085 -1.366 RESID 94 (E): HA 3.924 3.924 4.120 -0.196 RESID 94 (E): C 177.340 177.340 178.632 -1.292 RESID 94 (E): CA 58.483 58.483 58.958 -0.475 RESID 94 (E): CB 27.860 27.860 29.355 -1.495 RESID 94 (E): H 9.612 9.612 8.885 0.727 RESID 95 (F): N 117.543 117.543 117.827 -0.284 RESID 95 (F): HA 4.948 4.948 4.322 0.626 RESID 95 (F): C 175.509 175.509 175.546 -0.037 RESID 95 (F): CA 54.683 54.683 57.641 -2.958 RESID 95 (F): CB 40.003 40.003 38.571 1.432 RESID 95 (F): H 7.890 7.890 8.296 -0.406 RESID 96 (A): N 119.931 119.931 121.325 -1.394 RESID 96 (A): HA 3.799 3.799 3.960 -0.161 RESID 96 (A): C 178.386 178.386 178.884 -0.498 RESID 96 (A): CA 55.419 55.419 55.121 0.298 RESID 96 (A): CB 18.822 18.822 18.583 0.239 RESID 96 (A): H 7.194 7.194 7.499 -0.305 RESID 97 (S): N 109.667 109.667 113.704 -4.037 RESID 97 (S): HA 4.510 4.510 4.316 0.194 RESID 97 (S): C 175.082 175.082 175.856 -0.774 RESID 97 (S): CA 57.679 57.679 60.577 -2.898 RESID 97 (S): CB 63.729 63.729 63.646 0.083 RESID 97 (S): H 8.379 8.379 7.627 0.752 RESID 98 (V): N 126.440 126.440 119.454 6.986 RESID 98 (V): HA 3.441 3.441 4.021 -0.580 RESID 98 (V): C 176.681 176.681 178.152 -1.471 RESID 98 (V): CA 64.899 64.899 64.620 0.279 RESID 98 (V): CB 30.148 30.148 31.944 -1.796 RESID 98 (V): H 7.190 7.190 7.967 -0.777 RESID 99 (G): N 113.063 113.063 108.462 4.601 RESID 99 (G): C 177.175 177.175 175.206 1.969 RESID 99 (G): CA 45.430 45.430 47.456 -2.026 RESID 99 (G): H 8.628 8.628 7.871 0.757 RESID 100 (S): N 116.309 116.309 115.213 1.096 RESID 100 (S): HA 3.964 3.964 4.432 -0.468 RESID 100 (S): C 176.123 176.123 175.888 0.235 RESID 100 (S): CA 61.835 61.835 60.239 1.596 RESID 100 (S): CB 63.268 63.268 62.816 0.452 RESID 100 (S): H 7.899 7.899 7.841 0.058 RESID 101 (K): N 119.823 119.823 120.586 -0.763 RESID 101 (K): HA 4.489 4.489 4.239 0.250 RESID 101 (K): C 178.306 178.306 177.151 1.155 RESID 101 (K): CA 55.992 55.992 58.784 -2.792 RESID 101 (K): CB 31.858 31.858 32.953 -1.095 RESID 101 (K): H 9.026 9.026 7.777 1.249 RESID 102 (I): N 123.208 123.208 121.167 2.041 RESID 102 (I): HA 4.196 4.196 4.079 0.117 RESID 102 (I): C 176.462 176.462 176.291 0.171 RESID 102 (I): CA 66.851 66.851 61.927 4.924 RESID 102 (I): H 7.902 7.902 7.508 0.394 RESID 103 (F): N 119.708 119.708 121.895 -2.187 RESID 103 (F): CA 63.818 63.818 64.258 -0.440 RESID 103 (F): H 9.664 9.664 8.495 1.169 RESID 104 (P): HA 3.815 3.815 4.112 -0.297 RESID 104 (P): C 179.640 179.640 178.556 1.084 RESID 104 (P): CA 65.727 65.727 65.410 0.317 RESID 104 (P): CB 30.011 30.011 30.951 -0.940 RESID 105 (S): N 113.094 113.094 116.406 -3.312 RESID 105 (S): HA 4.097 4.097 4.237 -0.140 RESID 105 (S): C 176.990 176.990 176.429 0.561 RESID 105 (S): CA 62.385 62.385 62.293 0.092 RESID 105 (S): H 7.191 7.191 7.429 -0.238 RESID 106 (F): N 128.207 128.207 120.276 7.931 RESID 106 (F): HA 4.336 4.336 4.391 -0.055 RESID 106 (F): C 174.640 174.640 176.791 -2.151 RESID 106 (F): CA 59.637 59.637 59.434 0.203 RESID 106 (F): CB 36.845 36.845 37.924 -1.079 RESID 106 (F): H 8.767 8.767 7.914 0.853 RESID 107 (V): N 122.668 122.668 120.722 1.946 RESID 107 (V): HA 1.926 1.926 3.526 -1.600 RESID 107 (V): C 177.013 177.013 177.273 -0.260 RESID 107 (V): CA 66.785 66.785 65.807 0.978 RESID 107 (V): CB 31.227 31.227 31.247 -0.020 RESID 107 (V): H 7.656 7.656 7.003 0.653 RESID 108 (K): N 115.475 115.475 120.832 -5.357 RESID 108 (K): HA 3.670 3.670 4.026 -0.356 RESID 108 (K): C 179.042 179.042 178.516 0.526 RESID 108 (K): CA 59.396 59.396 59.761 -0.366 RESID 108 (K): CB 32.539 32.539 32.259 0.280 RESID 108 (K): H 7.124 7.124 7.559 -0.435 RESID 109 (F): N 118.134 118.134 119.450 -1.316 RESID 109 (F): HA 4.685 4.685 4.218 0.467 RESID 109 (F): C 177.169 177.169 176.816 0.353 RESID 109 (F): CA 57.809 57.809 60.823 -3.014 RESID 109 (F): CB 39.427 39.427 38.937 0.490 RESID 109 (F): H 7.239 7.239 7.842 -0.603 RESID 110 (L): N 121.378 121.378 118.447 2.931 RESID 110 (L): HA 2.948 2.948 4.054 -1.106 RESID 110 (L): C 176.756 176.756 177.940 -1.184 RESID 110 (L): CA 57.958 57.958 57.129 0.829 RESID 110 (L): CB 40.379 40.379 41.969 -1.590 RESID 110 (L): H 8.673 8.673 7.887 0.786 RESID 111 (K): N 111.191 111.191 116.843 -5.652 RESID 111 (K): HA 3.684 3.684 4.411 -0.727 RESID 111 (K): C 175.985 175.985 177.068 -1.083 RESID 111 (K): CA 57.117 57.117 57.469 -0.352 RESID 111 (K): CB 33.039 33.039 33.636 -0.597 RESID 111 (K): H 7.099 7.099 7.658 -0.559 RESID 112 (S): N 114.765 114.765 115.757 -0.992 RESID 112 (S): HA 4.018 4.018 4.464 -0.446 RESID 112 (S): C 176.588 176.588 173.947 2.641 RESID 112 (S): CA 58.864 58.864 58.029 0.835 RESID 112 (S): CB 62.564 62.564 63.195 -0.631 RESID 112 (S): H 6.943 6.943 8.002 -1.059 RESID 113 (K): N 128.239 128.239 127.084 1.155 RESID 113 (K): HA 4.578 4.578 4.431 0.147 RESID 113 (K): C 175.235 175.235 176.033 -0.798 RESID 113 (K): CA 54.420 54.420 55.493 -1.073 RESID 113 (K): CB 32.703 32.703 31.914 0.789 RESID 113 (K): H 8.918 8.918 8.588 0.330 RESID 114 (D): N 120.988 120.988 122.309 -1.321 RESID 114 (D): HA 5.075 5.075 4.777 0.298 RESID 114 (D): CA 50.164 50.164 52.462 -2.298 RESID 114 (D): H 7.975 7.975 7.662 0.313 RESID 115 (P): HA 4.462 4.462 4.418 0.044 RESID 115 (P): C 177.103 177.103 175.896 1.207 RESID 115 (P): CA 63.487 63.487 62.844 0.643 RESID 115 (P): CB 32.451 32.451 30.216 2.235 RESID 116 (N): N 115.697 115.697 121.401 -5.704 RESID 116 (N): HA 4.930 4.930 4.599 0.331 RESID 116 (N): C 175.666 175.666 174.640 1.026 RESID 116 (N): CA 52.966 52.966 53.490 -0.524 RESID 116 (N): CB 39.101 39.101 37.865 1.236 RESID 116 (N): H 8.319 8.319 8.036 0.283 RESID 117 (D): N 118.852 118.852 124.828 -5.976 RESID 117 (D): HA 4.291 4.291 4.706 -0.415 RESID 117 (D): CA 54.398 54.398 55.974 -1.576 RESID 117 (D): H 7.623 7.623 7.782 -0.159 RESID 118 (G): N 108.732 108.732 107.623 1.109 RESID 118 (G): C 176.672 176.672 175.826 0.846 RESID 118 (G): CA 45.699 45.699 47.347 -1.648 RESID 118 (G): H 8.589 8.589 8.902 -0.313 RESID 119 (T): N 116.328 116.328 116.037 0.291 RESID 119 (T): HA 3.826 3.826 3.955 -0.129 RESID 119 (T): C 179.237 179.237 175.758 3.479 RESID 119 (T): CA 65.725 65.725 65.913 -0.188 RESID 119 (T): CB 69.060 69.060 68.706 0.354 RESID 119 (T): H 8.827 8.827 8.028 0.799 RESID 120 (E): N 127.137 127.137 122.075 5.062 RESID 120 (E): HA 2.222 2.222 2.788 -0.566 RESID 120 (E): C 177.416 177.416 178.235 -0.819 RESID 120 (E): CA 59.576 59.576 58.821 0.755 RESID 120 (E): H 8.719 8.719 8.172 0.547 RESID 121 (Q): N 117.420 117.420 117.590 -0.170 RESID 121 (Q): HA 4.233 4.233 4.140 0.093 RESID 121 (Q): C 178.081 178.081 178.240 -0.159 RESID 121 (Q): CA 59.728 59.728 57.603 2.125 RESID 121 (Q): CB 27.025 27.025 28.537 -1.512 RESID 121 (Q): H 7.778 7.778 7.826 -0.048 RESID 122 (A): N 121.070 121.070 123.880 -2.810 RESID 122 (A): HA 4.063 4.063 4.115 -0.052 RESID 122 (A): C 180.410 180.410 178.990 1.420 RESID 122 (A): CA 55.013 55.013 55.021 -0.008 RESID 122 (A): CB 18.039 18.039 18.013 0.026 RESID 122 (A): H 7.773 7.773 7.574 0.199 RESID 123 (L): N 118.605 118.605 119.280 -0.675 RESID 123 (L): HA 4.067 4.067 3.915 0.152 RESID 123 (L): C 178.651 178.651 178.858 -0.207 RESID 123 (L): CA 57.624 57.624 57.711 -0.087 RESID 123 (L): CB 40.392 40.392 41.074 -0.682 RESID 123 (L): H 7.185 7.185 7.467 -0.282 RESID 124 (L): N 120.280 120.280 119.984 0.296 RESID 124 (L): HA 3.960 3.960 4.082 -0.122 RESID 124 (L): C 179.228 179.228 178.820 0.408 RESID 124 (L): CA 58.625 58.625 58.370 0.256 RESID 124 (L): CB 41.753 41.753 41.761 -0.008 RESID 124 (L): H 8.513 8.513 7.517 0.996 RESID 125 (E): N 118.247 118.247 118.972 -0.725 RESID 125 (E): HA 3.941 3.941 4.030 -0.089 RESID 125 (E): C 176.250 176.250 179.110 -2.860 RESID 125 (E): CA 59.513 59.513 59.400 0.113 RESID 125 (E): CB 32.896 32.896 29.283 3.613 RESID 125 (E): H 8.398 8.398 7.948 0.450 RESID 126 (E): N 118.526 118.526 118.651 -0.125 RESID 126 (E): HA 4.661 4.661 4.213 0.448 RESID 126 (E): C 180.722 180.722 179.544 1.178 RESID 126 (E): CA 58.824 58.824 58.725 0.099 RESID 126 (E): CB 29.540 29.540 29.706 -0.166 RESID 126 (E): H 7.480 7.480 8.167 -0.687 RESID 127 (L): N 121.843 121.843 119.987 1.856 RESID 127 (L): HA 3.979 3.979 4.240 -0.261 RESID 127 (L): C 178.723 178.723 178.609 0.114 RESID 127 (L): CA 58.141 58.141 56.953 1.188 RESID 127 (L): CB 42.060 42.060 41.704 0.356 RESID 127 (L): H 8.580 8.580 8.255 0.325 RESID 128 (K): N 121.130 121.130 120.754 0.376 RESID 128 (K): HA 3.805 3.805 4.023 -0.218 RESID 128 (K): C 179.386 179.386 178.452 0.934 RESID 128 (K): CA 59.767 59.767 59.720 0.047 RESID 128 (K): CB 32.086 32.086 32.323 -0.237 RESID 128 (K): H 9.034 9.034 8.002 1.032 RESID 129 (A): N 123.054 123.054 122.335 0.719 RESID 129 (A): HA 4.168 4.168 4.123 0.045 RESID 129 (A): C 181.182 181.182 179.464 1.718 RESID 129 (A): CA 54.822 54.822 55.235 -0.413 RESID 129 (A): CB 17.462 17.462 18.421 -0.959 RESID 129 (A): H 7.878 7.878 7.537 0.341 RESID 130 (L): N 121.009 121.009 118.570 2.439 RESID 130 (L): HA 3.984 3.984 3.967 0.017 RESID 130 (L): C 177.426 177.426 178.467 -1.041 RESID 130 (L): CA 57.653 57.653 57.597 0.056 RESID 130 (L): CB 40.935 40.935 41.382 -0.447 RESID 130 (L): H 7.564 7.564 7.619 -0.055 RESID 131 (D): N 120.652 120.652 119.535 1.117 RESID 131 (D): HA 4.144 4.144 4.301 -0.157 RESID 131 (D): C 177.697 177.697 178.191 -0.494 RESID 131 (D): CA 59.192 59.192 57.643 1.549 RESID 131 (D): CB 44.040 44.040 40.795 3.244 RESID 131 (D): H 8.426 8.426 8.397 0.029 RESID 132 (G): N 102.718 102.718 108.097 -5.379 RESID 132 (G): C 176.694 176.694 176.272 0.422 RESID 132 (G): CA 46.864 46.864 47.005 -0.141 RESID 132 (G): H 8.349 8.349 7.929 0.420 RESID 133 (H): N 122.295 122.295 120.993 1.302 RESID 133 (H): HA 4.125 4.125 4.233 -0.108 RESID 133 (H): C 177.935 177.935 177.512 0.423 RESID 133 (H): CA 60.850 60.850 59.428 1.422 RESID 133 (H): CB 31.196 31.196 29.871 1.325 RESID 133 (H): H 7.856 7.856 8.035 -0.179 RESID 134 (L): N 119.514 119.514 120.796 -1.282 RESID 134 (L): HA 4.213 4.213 4.118 0.095 RESID 134 (L): C 178.328 178.328 177.898 0.430 RESID 134 (L): CA 56.394 56.394 57.249 -0.855 RESID 134 (L): CB 43.012 43.012 41.580 1.432 RESID 134 (L): H 8.257 8.257 8.162 0.095 RESID 135 (K): N 119.999 119.999 118.222 1.777 RESID 135 (K): HA 2.763 2.763 3.949 -1.186 RESID 135 (K): C 176.746 176.746 178.530 -1.784 RESID 135 (K): CA 59.281 59.281 58.565 0.716 RESID 135 (K): CB 32.223 32.223 31.468 0.755 RESID 135 (K): H 7.679 7.679 7.577 0.102 RESID 136 (V): N 112.493 112.493 119.560 -7.067 RESID 136 (V): HA 3.730 3.730 3.566 0.164 RESID 136 (V): C 176.418 176.418 177.733 -1.315 RESID 136 (V): CA 62.940 62.940 65.303 -2.364 RESID 136 (V): CB 33.427 33.427 31.746 1.681 RESID 136 (V): H 6.428 6.428 7.808 -1.380 RESID 137 (H): N 117.159 117.159 115.037 2.122 RESID 137 (H): HA 4.490 4.490 4.610 -0.120 RESID 137 (H): C 172.863 172.863 176.084 -3.221 RESID 137 (H): CA 55.224 55.224 56.464 -1.240 RESID 137 (H): CB 29.640 29.640 31.299 -1.659 RESID 137 (H): H 8.040 8.040 7.723 0.317 RESID 138 (G): N 104.231 104.231 107.352 -3.121 RESID 138 (G): CA 44.931 44.931 44.916 0.015 RESID 138 (G): H 7.314 7.314 8.460 -1.146 RESID 139 (P): HA 4.655 4.655 4.584 0.071 RESID 139 (P): C 175.688 175.688 176.687 -0.999 RESID 139 (P): CA 64.247 64.247 62.703 1.544 RESID 139 (P): CB 34.522 34.522 32.392 2.130 RESID 140 (F): N 117.517 117.517 116.337 1.180 RESID 140 (F): HA 5.063 5.063 4.433 0.630 RESID 140 (F): C 176.165 176.165 177.977 -1.812 RESID 140 (F): CA 56.863 56.863 58.801 -1.938 RESID 140 (F): CB 38.670 38.670 39.425 -0.755 RESID 140 (F): H 8.326 8.326 8.500 -0.174 RESID 141 (I): N 119.485 119.485 121.558 -2.073 RESID 141 (I): HA 5.563 5.563 3.508 2.055 RESID 141 (I): C 176.113 176.113 176.323 -0.210 RESID 141 (I): CA 66.078 66.078 63.024 3.054 RESID 141 (I): CB 35.729 35.729 36.697 -0.968 RESID 141 (I): H 9.250 9.250 8.402 0.848 RESID 142 (A): N 117.432 117.432 119.818 -2.386 RESID 142 (A): HA 4.269 4.269 4.190 0.079 RESID 142 (A): C 177.145 177.145 178.573 -1.428 RESID 142 (A): CA 49.064 49.064 54.041 -4.977 RESID 142 (A): CB 19.320 19.320 19.366 -0.046 RESID 142 (A): H 9.176 9.176 7.824 1.352 RESID 143 (G): N 111.518 111.518 104.636 6.882 RESID 143 (G): C 173.768 173.768 174.012 -0.244 RESID 143 (G): CA 45.621 45.621 45.114 0.507 RESID 143 (G): H 7.535 7.535 7.889 -0.354 RESID 144 (E): N 121.721 121.721 119.408 2.313 RESID 144 (E): HA 3.996 3.996 4.382 -0.386 RESID 144 (E): C 176.140 176.140 176.170 -0.030 RESID 144 (E): CA 58.355 58.355 56.843 1.512 RESID 144 (E): CB 30.601 30.601 31.781 -1.180 RESID 144 (E): H 8.597 8.597 8.558 0.039 RESID 145 (K): N 116.857 116.857 117.143 -0.286 RESID 145 (K): HA 4.564 4.564 4.231 0.333 RESID 145 (K): C 174.738 174.738 174.621 0.117 RESID 145 (K): CA 53.925 53.925 54.773 -0.848 RESID 145 (K): CB 34.238 34.238 34.302 -0.064 RESID 145 (K): H 7.804 7.804 7.565 0.239 RESID 146 (I): N 124.311 124.311 119.513 4.798 RESID 146 (I): HA 3.373 3.373 4.145 -0.772 RESID 146 (I): C 173.792 173.792 176.318 -2.526 RESID 146 (I): CA 60.869 60.869 61.664 -0.795 RESID 146 (I): CB 38.255 38.255 36.020 2.235 RESID 146 (I): H 7.642 7.642 8.042 -0.400 RESID 147 (T): N 115.527 115.527 115.731 -0.204 RESID 147 (T): HA 4.527 4.527 4.625 -0.098 RESID 147 (T): C 174.412 174.412 175.417 -1.005 RESID 147 (T): CA 60.360 60.360 59.374 0.986 RESID 147 (T): H 9.269 9.269 7.596 1.673 RESID 148 (A): N 122.973 122.973 122.787 0.186 RESID 148 (A): HA 5.150 5.150 4.109 1.041 RESID 148 (A): C 178.112 178.112 179.071 -0.959 RESID 148 (A): CA 55.486 55.486 55.476 0.010 RESID 148 (A): CB 18.679 18.679 18.364 0.315 RESID 148 (A): H 9.437 9.437 8.560 0.877 RESID 149 (V): N 118.259 118.259 117.234 1.025 RESID 149 (V): HA 4.539 4.539 3.731 0.808 RESID 149 (V): C 176.894 176.894 176.751 0.143 RESID 149 (V): CA 65.622 65.622 65.070 0.552 RESID 149 (V): CB 31.234 31.234 31.907 -0.673 RESID 149 (V): H 8.323 8.323 8.053 0.270 RESID 150 (D): N 120.174 120.174 120.667 -0.493 RESID 150 (D): HA 4.679 4.679 4.885 -0.206 RESID 150 (D): C 177.676 177.676 178.634 -0.958 RESID 150 (D): CA 57.495 57.495 57.076 0.419 RESID 150 (D): H 7.439 7.439 7.981 -0.542 RESID 151 (L): N 114.948 114.948 119.773 -4.825 RESID 151 (L): HA 4.034 4.034 4.176 -0.142 RESID 151 (L): C 176.209 176.209 178.811 -2.602 RESID 151 (L): CA 56.065 56.065 57.590 -1.525 RESID 151 (L): CB 38.974 38.974 41.846 -2.872 RESID 151 (L): H 7.155 7.155 8.346 -1.191 RESID 152 (S): N 108.625 108.625 114.668 -6.043 RESID 152 (S): HA 4.075 4.075 4.354 -0.279 RESID 152 (S): C 177.938 177.938 175.868 2.070 RESID 152 (S): CA 59.097 59.097 62.063 -2.966 RESID 152 (S): CB 63.736 63.736 63.156 0.580 RESID 152 (S): H 7.483 7.483 7.713 -0.230 RESID 153 (L): N 119.508 119.508 121.281 -1.773 RESID 153 (L): HA 3.650 3.650 4.487 -0.838 RESID 153 (L): C 179.297 179.297 178.304 0.993 RESID 153 (L): CA 57.196 57.196 56.649 0.547 RESID 153 (L): CB 42.440 42.440 42.049 0.391 RESID 153 (L): H 8.230 8.230 7.554 0.676 RESID 154 (A): N 120.719 120.719 122.716 -1.997 RESID 154 (A): HA 4.195 4.195 4.304 -0.109 RESID 154 (A): CA 57.740 57.740 57.553 0.187 RESID 154 (A): H 8.794 8.794 8.519 0.275 RESID 155 (P): HA 4.404 4.404 4.438 -0.034 RESID 155 (P): C 178.910 178.910 178.277 0.633 RESID 155 (P): CA 66.174 66.174 64.981 1.194 RESID 155 (P): CB 33.708 33.708 31.267 2.441 RESID 156 (K): N 113.941 113.941 118.190 -4.249 RESID 156 (K): HA 3.796 3.796 4.515 -0.719 RESID 156 (K): C 178.308 178.308 178.587 -0.279 RESID 156 (K): CA 60.006 60.006 56.913 3.093 RESID 156 (K): CB 33.227 33.227 32.839 0.388 RESID 156 (K): H 6.614 6.614 7.770 -1.156 RESID 157 (L): N 118.447 118.447 121.846 -3.399 RESID 157 (L): HA 4.158 4.158 3.599 0.559 RESID 157 (L): C 177.812 177.812 178.592 -0.780 RESID 157 (L): CA 57.313 57.313 58.118 -0.805 RESID 157 (L): CB 41.238 41.238 41.736 -0.498 RESID 157 (L): H 8.666 8.666 8.135 0.531 RESID 158 (Y): N 120.992 120.992 119.829 1.163 RESID 158 (Y): HA 4.526 4.526 4.166 0.360 RESID 158 (Y): C 176.573 176.573 177.484 -0.911 RESID 158 (Y): CA 60.699 60.699 62.056 -1.357 RESID 158 (Y): CB 38.360 38.360 38.398 -0.038 RESID 158 (Y): H 8.222 8.222 8.493 -0.271 RESID 159 (H): N 117.511 117.511 116.742 0.769 RESID 159 (H): HA 4.961 4.961 3.977 0.984 RESID 159 (H): C 176.233 176.233 177.461 -1.228 RESID 159 (H): CA 62.362 62.362 58.605 3.757 RESID 159 (H): CB 33.064 33.064 30.125 2.939 RESID 159 (H): H 7.894 7.894 7.698 0.196 RESID 160 (L): N 118.595 118.595 121.607 -3.012 RESID 160 (L): HA 3.924 3.924 3.939 -0.015 RESID 160 (L): C 181.631 181.631 178.086 3.545 RESID 160 (L): CA 58.364 58.364 58.097 0.267 RESID 160 (L): CB 42.742 42.742 41.574 1.168 RESID 160 (L): H 7.473 7.473 8.116 -0.643 RESID 161 (E): N 118.293 118.293 118.218 0.075 RESID 161 (E): HA 3.939 3.939 3.980 -0.041 RESID 161 (E): C 180.563 180.563 179.158 1.405 RESID 161 (E): CA 59.923 59.923 59.641 0.282 RESID 161 (E): CB 29.495 29.495 29.690 -0.195 RESID 161 (E): H 8.316 8.316 7.798 0.518 RESID 162 (V): N 119.129 119.129 113.128 6.001 RESID 162 (V): HA 3.513 3.513 3.958 -0.445 RESID 162 (V): C 179.398 179.398 177.465 1.933 RESID 162 (V): CA 65.808 65.808 65.175 0.633 RESID 162 (V): CB 32.958 32.958 31.411 1.547 RESID 162 (V): H 8.397 8.397 7.271 1.126 RESID 163 (A): N 120.742 120.742 122.985 -2.243 RESID 163 (A): HA 4.206 4.206 4.317 -0.111 RESID 163 (A): C 180.515 180.515 179.032 1.483 RESID 163 (A): CA 55.827 55.827 54.251 1.577 RESID 163 (A): CB 17.682 17.682 19.100 -1.418 RESID 163 (A): H 9.277 9.277 7.215 2.062 RESID 164 (L): N 115.458 115.458 119.844 -4.386 RESID 164 (L): HA 4.109 4.109 4.147 -0.038 RESID 164 (L): C 181.204 181.204 178.696 2.508 RESID 164 (L): CA 58.640 58.640 58.236 0.404 RESID 164 (L): CB 39.383 39.383 42.029 -2.646 RESID 164 (L): H 8.525 8.525 8.470 0.055 RESID 165 (G): N 107.554 107.554 105.156 2.398 RESID 165 (G): C 174.685 174.685 175.675 -0.990 RESID 165 (G): CA 47.944 47.944 47.207 0.737 RESID 165 (G): H 7.708 7.708 8.015 -0.307 RESID 166 (H): N 117.417 117.417 118.689 -1.272 RESID 166 (H): C 176.322 176.322 175.883 0.439 RESID 166 (H): CA 59.279 59.279 58.794 0.485 RESID 166 (H): CB 30.116 30.116 30.341 -0.225 RESID 166 (H): H 7.736 7.736 7.917 -0.181 RESID 167 (F): N 112.250 112.250 118.161 -5.911 RESID 167 (F): HA 4.102 4.102 4.787 -0.685 RESID 167 (F): C 176.903 176.903 175.345 1.558 RESID 167 (F): CA 61.180 61.180 58.644 2.536 RESID 167 (F): CB 38.985 38.985 41.275 -2.290 RESID 167 (F): H 8.760 8.760 8.433 0.327 RESID 168 (K): N 113.086 113.086 120.918 -7.832 RESID 168 (K): HA 4.519 4.519 4.011 0.508 RESID 168 (K): C 174.898 174.898 175.425 -0.527 RESID 168 (K): CA 54.591 54.591 54.394 0.197 RESID 168 (K): CB 33.979 33.979 31.633 2.346 RESID 168 (K): H 7.000 7.000 7.623 -0.623 RESID 169 (N): N 117.959 117.959 120.434 -2.475 RESID 169 (N): HA 4.655 4.655 4.781 -0.126 RESID 169 (N): C 173.795 173.795 174.346 -0.551 RESID 169 (N): CA 54.057 54.057 54.157 -0.101 RESID 169 (N): CB 37.434 37.434 38.533 -1.099 RESID 169 (N): H 7.102 7.102 8.371 -1.269 RESID 170 (W): N 121.790 121.790 129.478 -7.688 RESID 170 (W): HA 5.407 5.407 4.926 0.481 RESID 170 (W): CA 56.113 56.113 54.867 1.246 RESID 170 (W): H 7.586 7.586 7.863 -0.277 RESID 171 (P): HA 4.836 4.836 4.439 0.397 RESID 172 (I): N 119.720 119.720 121.414 -1.694 RESID 172 (I): HA 4.198 4.198 3.669 0.529 RESID 172 (I): H 7.789 7.789 8.185 -0.396 RESID 173 (P): HA 4.047 4.047 4.303 -0.256 RESID 173 (P): C 176.498 176.498 176.308 0.190 RESID 173 (P): CA 63.599 63.599 61.961 1.638 RESID 173 (P): CB 32.556 32.556 32.607 -0.051 RESID 174 (D): N 119.281 119.281 119.067 0.214 RESID 174 (D): HA 3.941 3.941 4.434 -0.493 RESID 174 (D): C 175.920 175.920 176.991 -1.071 RESID 174 (D): CA 55.465 55.465 55.534 -0.069 RESID 174 (D): CB 40.391 40.391 40.224 0.167 RESID 174 (D): H 7.762 7.762 8.597 -0.835 RESID 175 (N): N 112.280 112.280 118.159 -5.879 RESID 175 (N): HA 4.434 4.434 4.570 -0.136 RESID 175 (N): C 176.651 176.651 175.936 0.715 RESID 175 (N): CA 53.285 53.285 54.813 -1.528 RESID 175 (N): CB 36.894 36.894 38.509 -1.615 RESID 175 (N): H 7.679 7.679 8.464 -0.785 RESID 176 (L): N 125.607 125.607 119.206 6.401 RESID 176 (L): HA 4.540 4.540 4.973 -0.433 RESID 176 (L): C 176.867 176.867 176.867 0.000 RESID 176 (L): CA 52.495 52.495 53.253 -0.758 RESID 176 (L): CB 38.112 38.112 40.793 -2.681 RESID 176 (L): H 7.607 7.607 7.375 0.232 RESID 177 (T): N 110.739 110.739 118.225 -7.486 RESID 177 (T): HA 3.445 3.445 3.828 -0.383 RESID 177 (T): C 176.685 176.685 175.635 1.050 RESID 177 (T): CA 65.191 65.191 67.289 -2.098 RESID 177 (T): CB 68.505 68.505 68.624 -0.119 RESID 177 (T): H 7.488 7.488 7.728 -0.240 RESID 178 (H): N 122.244 122.244 119.403 2.841 RESID 178 (H): HA 4.171 4.171 4.342 -0.171 RESID 178 (H): C 178.859 178.859 177.790 1.069 RESID 178 (H): CA 59.568 59.568 59.846 -0.278 RESID 178 (H): CB 28.247 28.247 29.533 -1.286 RESID 178 (H): H 9.053 9.053 7.926 1.127 RESID 179 (V): N 123.441 123.441 119.251 4.190 RESID 179 (V): HA 3.423 3.423 3.813 -0.390 RESID 179 (V): C 176.945 176.945 177.488 -0.543 RESID 179 (V): CA 66.972 66.972 65.727 1.245 RESID 179 (V): CB 31.530 31.530 31.922 -0.392 RESID 179 (V): H 8.326 8.326 7.591 0.735 RESID 180 (L): N 118.738 118.738 122.136 -3.398 RESID 180 (L): HA 3.832 3.832 3.976 -0.144 RESID 180 (L): C 179.703 179.703 178.303 1.400 RESID 180 (L): CA 58.392 58.392 58.256 0.136 RESID 180 (L): CB 40.831 40.831 41.701 -0.870 RESID 180 (L): H 8.101 8.101 8.153 -0.052 RESID 181 (N): N 118.392 118.392 117.073 1.319 RESID 181 (N): HA 4.211 4.211 4.447 -0.236 RESID 181 (N): C 176.060 176.060 177.674 -1.614 RESID 181 (N): CA 56.132 56.132 55.523 0.609 RESID 181 (N): CB 38.629 38.629 38.076 0.553 RESID 181 (N): H 7.792 7.792 8.590 -0.798 RESID 182 (Y): N 123.053 123.053 121.865 1.188 RESID 182 (Y): HA 4.108 4.108 4.078 0.030 RESID 182 (Y): C 176.505 176.505 176.913 -0.408 RESID 182 (Y): CA 60.637 60.637 61.245 -0.608 RESID 182 (Y): CB 40.559 40.559 38.423 2.136 RESID 182 (Y): H 7.791 7.791 7.400 0.391 RESID 183 (I): N 115.660 115.660 119.916 -4.256 RESID 183 (I): HA 4.360 4.360 3.331 1.029 RESID 183 (I): C 178.560 178.560 177.827 0.733 RESID 183 (I): CA 65.564 65.564 63.438 2.126 RESID 183 (I): CB 37.001 37.001 36.753 0.248 RESID 183 (I): H 8.047 8.047 8.296 -0.249 RESID 184 (K): N 118.817 118.817 120.526 -1.709 RESID 184 (K): HA 3.193 3.193 4.012 -0.819 RESID 184 (K): C 179.627 179.627 179.340 0.287 RESID 184 (K): CA 59.318 59.318 59.622 -0.304 RESID 184 (K): CB 31.946 31.946 32.316 -0.370 RESID 184 (K): H 7.138 7.138 7.730 -0.592 RESID 185 (L): N 119.945 119.945 119.897 0.048 RESID 185 (L): HA 4.546 4.546 4.019 0.527 RESID 185 (L): C 179.984 179.984 179.535 0.449 RESID 185 (L): CA 57.394 57.394 57.564 -0.170 RESID 185 (L): CB 42.484 42.484 42.136 0.348 RESID 185 (L): H 7.714 7.714 7.829 -0.115 RESID 186 (L): N 119.830 119.830 120.471 -0.641 RESID 186 (L): HA 3.676 3.676 3.708 -0.032 RESID 186 (L): C 173.819 173.819 178.692 -4.873 RESID 186 (L): CA 57.337 57.337 57.590 -0.253 RESID 186 (L): CB 42.114 42.114 41.424 0.690 RESID 186 (L): H 8.136 8.136 7.904 0.232 RESID 187 (F): N 114.822 114.822 117.655 -2.833 RESID 187 (F): HA 3.792 3.792 3.647 0.145 RESID 187 (F): C 176.955 176.955 175.569 1.386 RESID 187 (F): CA 55.108 55.108 60.197 -5.089 RESID 187 (F): CB 35.306 35.306 39.243 -3.937 RESID 187 (F): H 8.383 8.383 7.595 0.788 RESID 188 (S): N 110.000 110.000 110.903 -0.903 RESID 188 (S): HA 4.315 4.315 4.458 -0.143 RESID 188 (S): C 174.521 174.521 173.489 1.032 RESID 188 (S): CA 58.577 58.577 56.899 1.678 RESID 188 (S): CB 64.097 64.097 63.052 1.045 RESID 188 (S): H 7.224 7.224 7.372 -0.148 RESID 189 (R): N 122.611 122.611 122.385 0.226 RESID 189 (R): HA 4.161 4.161 4.364 -0.203 RESID 189 (R): C 174.047 174.047 177.150 -3.103 RESID 189 (R): CA 57.181 57.181 55.195 1.986 RESID 189 (R): CB 31.192 31.192 30.665 0.527 RESID 189 (R): H 7.250 7.250 7.604 -0.354 RESID 190 (E): N 125.134 125.134 124.384 0.750 RESID 190 (E): HA 3.858 3.858 4.010 -0.152 RESID 190 (E): C 178.013 178.013 178.277 -0.264 RESID 190 (E): CA 59.803 59.803 60.333 -0.530 RESID 190 (E): CB 29.301 29.301 29.545 -0.244 RESID 190 (E): H 9.003 9.003 9.021 -0.018 RESID 191 (S): N 112.425 112.425 114.833 -2.408 RESID 191 (S): HA 3.728 3.728 4.186 -0.458 RESID 191 (S): C 175.915 175.915 176.336 -0.421 RESID 191 (S): CA 60.694 60.694 62.051 -1.357 RESID 191 (S): H 8.447 8.447 8.605 -0.158 RESID 192 (F): N 126.030 126.030 124.613 1.417 RESID 192 (F): HA 3.455 3.455 4.353 -0.898 RESID 192 (F): C 176.537 176.537 176.992 -0.455 RESID 192 (F): CA 62.399 62.399 60.479 1.920 RESID 192 (F): CB 40.570 40.570 39.109 1.461 RESID 192 (F): H 6.843 6.843 7.566 -0.723 RESID 193 (K): N 118.657 118.657 120.017 -1.360 RESID 193 (K): HA 3.584 3.584 3.775 -0.191 RESID 193 (K): C 179.194 179.194 179.061 0.133 RESID 193 (K): CA 60.325 60.325 59.677 0.648 RESID 193 (K): CB 32.268 32.268 32.376 -0.108 RESID 193 (K): H 8.176 8.176 8.066 0.110 RESID 194 (K): N 113.957 113.957 117.021 -3.064 RESID 194 (K): HA 3.999 3.999 4.181 -0.182 RESID 194 (K): C 177.508 177.508 178.349 -0.841 RESID 194 (K): CA 58.029 58.029 58.550 -0.521 RESID 194 (K): CB 33.705 33.705 32.904 0.801 RESID 194 (K): H 7.980 7.980 7.661 0.319 RESID 195 (T): N 105.020 105.020 108.700 -3.680 RESID 195 (T): HA 4.135 4.135 4.325 -0.190 RESID 195 (T): C 172.172 172.172 174.497 -2.325 RESID 195 (T): CA 60.781 60.781 61.312 -0.531 RESID 195 (T): CB 70.416 70.416 69.517 0.899 RESID 195 (T): H 6.915 6.915 7.735 -0.820 RESID 196 (R): N 120.967 120.967 120.696 0.271 RESID 196 (R): HA 3.633 3.633 3.875 -0.242 RESID 196 (R): C 174.829 174.829 175.202 -0.373 RESID 196 (R): CA 54.929 54.929 55.091 -0.162 RESID 196 (R): CB 29.579 29.579 30.612 -1.033 RESID 196 (R): H 6.840 6.840 7.082 -0.242 RESID 197 (A): N 125.988 125.988 123.633 2.355 RESID 197 (A): HA 3.620 3.620 4.455 -0.835 RESID 197 (A): C 176.655 176.655 176.525 0.130 RESID 197 (A): CA 49.903 49.903 51.513 -1.610 RESID 197 (A): CB 19.320 19.320 20.527 -1.208 RESID 197 (A): H 8.141 8.141 8.136 0.005 RESID 198 (A): N 125.248 125.248 123.712 1.536 RESID 198 (A): HA 4.036 4.036 4.207 -0.171 RESID 198 (A): C 178.829 178.829 178.101 0.728 RESID 198 (A): CA 52.408 52.408 51.867 0.541 RESID 198 (A): CB 18.181 18.181 19.278 -1.097 RESID 198 (A): H 9.117 9.117 8.812 0.305 RESID 199 (E): N 125.038 125.038 124.352 0.686 RESID 199 (E): HA 4.177 4.177 3.726 0.451 RESID 199 (E): C 178.385 178.385 178.210 0.175 RESID 199 (E): CA 62.031 62.031 59.224 2.807 RESID 199 (E): CB 28.399 28.399 29.293 -0.894 RESID 199 (E): H 9.882 9.882 8.860 1.022 RESID 200 (E): N 114.747 114.747 118.249 -3.502 RESID 200 (E): HA 3.769 3.769 3.969 -0.200 RESID 200 (E): C 178.560 178.560 177.465 1.095 RESID 200 (E): CA 58.987 58.987 58.649 0.338 RESID 200 (E): CB 28.130 28.130 28.465 -0.335 RESID 200 (E): H 9.287 9.287 8.878 0.409 RESID 201 (H): N 121.036 121.036 112.981 8.055 RESID 201 (H): HA 4.659 4.659 5.007 -0.348 RESID 201 (H): C 178.727 178.727 176.115 2.612 RESID 201 (H): CA 57.886 57.886 54.988 2.898 RESID 201 (H): CB 30.554 30.554 30.522 0.032 RESID 201 (H): H 7.402 7.402 7.175 0.227 RESID 202 (V): N 124.600 124.600 121.542 3.058 RESID 202 (V): HA 3.822 3.822 3.801 0.021 RESID 202 (V): CA 66.065 66.065 65.989 0.076 RESID 202 (V): CB 31.630 31.630 32.020 -0.390 RESID 202 (V): H 7.602 7.602 7.499 0.103 RESID 203 (I): N 118.818 118.818 120.589 -1.771 RESID 203 (I): HA 4.718 4.718 3.770 0.948 RESID 203 (I): C 178.344 178.344 177.858 0.486 RESID 203 (I): CA 66.169 66.169 64.897 1.272 RESID 203 (I): CB 32.556 32.556 37.683 -5.127 RESID 203 (I): H 8.037 8.037 7.440 0.597 RESID 204 (A): N 119.499 119.499 121.654 -2.155 RESID 204 (A): HA 3.949 3.949 4.093 -0.144 RESID 204 (A): C 180.157 180.157 178.791 1.366 RESID 204 (A): CA 54.811 54.811 54.568 0.243 RESID 204 (A): CB 18.505 18.505 18.525 -0.020 RESID 204 (A): H 7.783 7.783 7.785 -0.002 RESID 205 (G): N 103.052 103.052 105.444 -2.392 RESID 205 (G): C 176.036 176.036 174.923 1.113 RESID 205 (G): CA 46.224 46.224 44.823 1.401 RESID 205 (G): H 7.631 7.631 7.963 -0.332 RESID 206 (W): N 118.700 118.700 122.206 -3.506 RESID 206 (W): HA 4.512 4.512 4.690 -0.178 RESID 206 (W): CA 58.953 58.953 59.044 -0.091 RESID 206 (W): H 7.606 7.606 7.844 -0.238 RESID 208 (P): C 175.934 175.934 178.104 -2.170 RESID 208 (P): CA 64.682 64.682 64.628 0.054 RESID 208 (P): CB 32.811 32.811 31.295 1.516 RESID 209 (K): N 115.918 115.918 116.779 -0.861 RESID 209 (K): HA 4.519 4.519 4.137 0.382 RESID 209 (K): H 7.627 7.627 7.377 0.250 RESID 210 (V): HA 3.551 3.551 3.691 -0.140 RESID 210 (V): C 179.017 179.017 177.635 1.382 RESID 211 (N): N 115.675 115.675 115.450 0.225 RESID 211 (N): C 174.428 174.428 174.648 -0.220 RESID 211 (N): CA 52.521 52.521 52.958 -0.437 RESID 211 (N): CB 38.698 38.698 40.410 -1.712 RESID 211 (N): H 8.301 8.301 7.554 0.747 N HA C CA CB H RESID 3 (L): 8.100 -0.624 0.956 1.714 -2.835 0.020 RESID 4 (E): 2.695 0.014 -0.905 0.542 0.417 -0.682 RESID 5 (I): -5.301 0.932 -2.155 -2.054 0.521 0.941 RESID 6 (C): 1.633 0.562 1.314 -0.456 -0.968 0.599 RESID 7 (V): -6.671 0.325 -0.704 -0.647 -0.036 0.359 RESID 8 (K): 0.063 0.109 -0.210 -0.200 1.650 -1.487 RESID 9 (A): 1.814 0.009 -0.928 -0.713 0.252 0.459 RESID 10 (A): 1.965 -0.155 -1.970 0.443 -2.269 0.389 RESID 11 (V): 3.727 0.277 -0.912 0.704 -0.544 0.253 RESID 12 (G): -0.716 ----- -0.122 0.035 ----- -0.098 RESID 13 (A): 0.056 0.028 ----- 0.041 ----- 0.141 RESID 14 (P): ----- -0.209 -0.507 1.108 0.589 ----- RESID 15 (N): -7.501 -0.077 -0.950 -1.226 -2.417 -0.244 RESID 16 (I): 1.419 -0.389 -1.555 -1.430 -0.693 0.237 RESID 17 (L): 4.948 -0.729 -1.357 1.423 -0.196 -0.325 RESID 18 (G): 4.157 ----- -1.460 1.145 ----- -0.503 RESID 19 (D): -10.020 -0.459 0.676 -1.411 2.003 -0.284 RESID 20 (C): 1.169 -0.330 ----- 1.909 ----- -0.197 RESID 21 (P): ----- -0.307 0.850 -0.784 -0.209 ----- RESID 22 (F): 15.560 -0.231 1.272 2.288 0.584 1.605 RESID 23 (C): 6.208 1.553 0.996 1.317 2.760 2.310 RESID 24 (Q): 1.335 0.538 1.332 2.034 ----- 0.562 RESID 25 (R): -2.840 0.013 -2.492 ----- ----- -0.115 RESID 26 (V): -1.044 -0.185 -0.385 ----- ----- -0.439 RESID 27 (L): -0.602 -0.132 -0.620 ----- ----- 0.823 RESID 28 (L): -3.124 -0.434 -0.177 ----- ----- 1.069 RESID 29 (S): -1.034 -0.425 -2.382 ----- ----- -0.519 RESID 30 (L): -1.911 -1.018 0.214 ----- ----- -0.012 RESID 31 (E): -3.576 0.661 2.757 0.081 -0.062 0.427 RESID 32 (E): -0.663 -0.259 -0.217 0.621 -0.950 0.656 RESID 33 (K): -0.658 -0.251 -1.230 -0.169 1.004 -0.151 RESID 34 (K): 0.111 -0.294 -0.934 -0.141 -0.936 0.113 RESID 35 (I): 7.017 -0.242 ----- 0.280 ----- 0.265 RESID 36 (P): ----- -0.974 0.434 -0.153 0.280 ----- RESID 37 (Y): -1.720 -0.098 -0.773 -0.463 0.537 -0.169 RESID 38 (K): 0.355 -0.274 -0.426 -2.001 -0.293 -0.305 RESID 39 (S): 2.960 1.415 1.720 -2.479 ----- -0.280 RESID 40 (H): 4.294 -0.302 4.384 -0.715 2.419 0.845 RESID 41 (L): 8.454 -1.061 2.045 0.323 -4.190 1.155 RESID 42 (I): 11.330 -0.604 1.291 -2.127 -2.808 1.013 RESID 43 (N): 4.660 -0.063 0.270 -0.674 -0.336 0.021 RESID 44 (L): 4.460 -0.260 1.489 1.304 0.066 0.281 RESID 45 (G): 3.034 ----- -1.020 0.217 ----- -0.049 RESID 46 (D): -0.242 -0.237 -1.842 -0.914 0.256 -0.456 RESID 47 (K): -0.778 -0.789 ----- 1.712 ----- 0.934 RESID 48 (P): ----- -0.065 -0.034 -1.014 -0.252 ----- RESID 49 (Q): 4.104 -0.328 0.142 -0.049 -1.059 0.142 RESID 50 (W): -6.312 -0.383 ----- -1.464 -2.021 -0.429 RESID 51 (F): 4.846 -0.281 -0.920 -0.853 -1.476 -2.279 RESID 52 (L): 2.061 -0.372 0.840 -0.878 -0.751 -0.381 RESID 53 (E): -1.977 -0.226 0.865 0.311 -0.305 -0.442 RESID 54 (I): -1.642 1.286 1.596 -5.408 2.723 -0.251 RESID 55 (S): -2.014 0.312 ----- -2.559 ----- 0.427 RESID 56 (P): ----- -0.183 1.348 0.436 0.072 ----- RESID 57 (E): -1.436 -0.368 0.365 0.304 -0.471 0.078 RESID 58 (G): 2.058 ----- -0.167 0.045 ----- 0.775 RESID 59 (K): -1.610 -0.419 0.288 0.613 2.267 -1.085 RESID 60 (V): -6.051 -0.475 ----- -0.208 ----- 0.149 RESID 61 (P): ----- 0.326 -1.035 -1.388 ----- ----- RESID 62 (V): -0.524 -0.699 0.589 0.737 -0.262 -1.092 RESID 63 (V): 3.705 0.873 -1.686 -1.642 1.205 0.750 RESID 64 (K): 1.262 -0.520 -1.081 -0.428 -1.636 -0.380 RESID 65 (I): 2.677 0.015 -1.084 -1.860 -1.647 0.476 RESID 66 (D): -2.599 ----- -0.948 0.824 -0.807 -0.196 RESID 67 (D): 0.964 -0.214 -0.659 -0.577 -0.040 -0.181 RESID 68 (K): 0.781 -0.186 -1.339 0.060 1.420 -0.339 RESID 69 (W): -0.758 -0.611 1.415 1.390 -1.899 0.363 RESID 70 (V): 4.900 -0.180 -0.510 1.300 -0.939 1.270 RESID 71 (A): 1.387 0.528 1.205 -1.423 0.712 -0.214 RESID 72 (D): -8.530 -0.478 1.262 2.915 -2.366 -0.072 RESID 73 (S): 6.878 1.152 -0.825 2.372 -32.957 1.415 RESID 74 (D): 0.837 -0.314 0.240 1.609 0.385 -0.336 RESID 75 (V): 6.847 -0.309 2.448 0.425 -2.214 -0.297 RESID 76 (I): 0.578 -0.799 1.176 3.413 0.894 1.322 RESID 77 (V): -4.151 -0.132 1.713 2.385 -1.698 0.754 RESID 78 (G): 1.887 ----- 0.852 0.842 ----- 0.026 RESID 79 (I): -0.263 -0.015 1.085 0.387 ----- 0.233 RESID 80 (L): -3.401 -0.203 1.317 -0.613 -0.044 0.655 RESID 81 (E): 1.680 -0.433 -1.873 -0.658 0.277 -0.722 RESID 82 (E): -3.149 -0.206 1.055 -0.106 0.253 -0.403 RESID 83 (K): -1.020 -0.282 0.424 0.864 0.748 0.517 RESID 84 (N): -3.719 0.073 ----- 0.501 ----- 0.057 RESID 85 (P): ----- 0.121 ----- ----- ----- ----- RESID 88 (P): ----- -0.171 1.590 0.744 -0.686 ----- RESID 89 (L): -0.626 -0.080 0.329 -1.575 1.154 1.173 RESID 90 (A): -2.031 -0.432 1.059 1.673 1.170 -0.940 RESID 91 (T): 3.904 -0.282 ----- 1.923 ----- 1.158 RESID 92 (P): ----- 0.195 ----- ----- ----- ----- RESID 93 (P): ----- -0.432 0.117 2.651 -1.225 ----- RESID 94 (E): -1.366 -0.196 -1.292 -0.475 -1.495 0.727 RESID 95 (F): -0.284 0.626 -0.037 -2.958 1.432 -0.406 RESID 96 (A): -1.394 -0.161 -0.498 0.298 0.239 -0.305 RESID 97 (S): -4.037 0.194 -0.774 -2.898 0.083 0.752 RESID 98 (V): 6.986 -0.580 -1.471 0.279 -1.796 -0.777 RESID 99 (G): 4.601 ----- 1.969 -2.026 ----- 0.757 RESID 100 (S): 1.096 -0.468 0.235 1.596 0.452 0.058 RESID 101 (K): -0.763 0.250 1.155 -2.792 -1.095 1.249 RESID 102 (I): 2.041 0.117 0.171 4.924 ----- 0.394 RESID 103 (F): -2.187 ----- ----- -0.440 ----- 1.169 RESID 104 (P): ----- -0.297 1.084 0.317 -0.940 ----- RESID 105 (S): -3.312 -0.140 0.561 0.092 ----- -0.238 RESID 106 (F): 7.931 -0.055 -2.151 0.203 -1.079 0.853 RESID 107 (V): 1.946 -1.600 -0.260 0.978 -0.020 0.653 RESID 108 (K): -5.357 -0.356 0.526 -0.366 0.280 -0.435 RESID 109 (F): -1.316 0.467 0.353 -3.014 0.490 -0.603 RESID 110 (L): 2.931 -1.106 -1.184 0.829 -1.590 0.786 RESID 111 (K): -5.652 -0.727 -1.083 -0.352 -0.597 -0.559 RESID 112 (S): -0.992 -0.446 2.641 0.835 -0.631 -1.059 RESID 113 (K): 1.155 0.147 -0.798 -1.073 0.789 0.330 RESID 114 (D): -1.321 0.298 ----- -2.298 ----- 0.313 RESID 115 (P): ----- 0.044 1.207 0.643 2.235 ----- RESID 116 (N): -5.704 0.331 1.026 -0.524 1.236 0.283 RESID 117 (D): -5.976 -0.415 ----- -1.576 ----- -0.159 RESID 118 (G): 1.109 ----- 0.846 -1.648 ----- -0.313 RESID 119 (T): 0.291 -0.129 3.479 -0.188 0.354 0.799 RESID 120 (E): 5.062 -0.566 -0.819 0.755 ----- 0.547 RESID 121 (Q): -0.170 0.093 -0.159 2.125 -1.512 -0.048 RESID 122 (A): -2.810 -0.052 1.420 -0.008 0.026 0.199 RESID 123 (L): -0.675 0.152 -0.207 -0.087 -0.682 -0.282 RESID 124 (L): 0.296 -0.122 0.408 0.256 -0.008 0.996 RESID 125 (E): -0.725 -0.089 -2.860 0.113 3.613 0.450 RESID 126 (E): -0.125 0.448 1.178 0.099 -0.166 -0.687 RESID 127 (L): 1.856 -0.261 0.114 1.188 0.356 0.325 RESID 128 (K): 0.376 -0.218 0.934 0.047 -0.237 1.032 RESID 129 (A): 0.719 0.045 1.718 -0.413 -0.959 0.341 RESID 130 (L): 2.439 0.017 -1.041 0.056 -0.447 -0.055 RESID 131 (D): 1.117 -0.157 -0.494 1.549 3.244 0.029 RESID 132 (G): -5.379 ----- 0.422 -0.141 ----- 0.420 RESID 133 (H): 1.302 -0.108 0.423 1.422 1.325 -0.179 RESID 134 (L): -1.282 0.095 0.430 -0.855 1.432 0.095 RESID 135 (K): 1.777 -1.186 -1.784 0.716 0.755 0.102 RESID 136 (V): -7.067 0.164 -1.315 -2.364 1.681 -1.380 RESID 137 (H): 2.122 -0.120 -3.221 -1.240 -1.659 0.317 RESID 138 (G): -3.121 ----- ----- 0.015 ----- -1.146 RESID 139 (P): ----- 0.071 -0.999 1.544 2.130 ----- RESID 140 (F): 1.180 0.630 -1.812 -1.938 -0.755 -0.174 RESID 141 (I): -2.073 2.055 -0.210 3.054 -0.968 0.848 RESID 142 (A): -2.386 0.079 -1.428 -4.977 -0.046 1.352 RESID 143 (G): 6.882 ----- -0.244 0.507 ----- -0.354 RESID 144 (E): 2.313 -0.386 -0.030 1.512 -1.180 0.039 RESID 145 (K): -0.286 0.333 0.117 -0.848 -0.064 0.239 RESID 146 (I): 4.798 -0.772 -2.526 -0.795 2.235 -0.400 RESID 147 (T): -0.204 -0.098 -1.005 0.986 ----- 1.673 RESID 148 (A): 0.186 1.041 -0.959 0.010 0.315 0.877 RESID 149 (V): 1.025 0.808 0.143 0.552 -0.673 0.270 RESID 150 (D): -0.493 -0.206 -0.958 0.419 ----- -0.542 RESID 151 (L): -4.825 -0.142 -2.602 -1.525 -2.872 -1.191 RESID 152 (S): -6.043 -0.279 2.070 -2.966 0.580 -0.230 RESID 153 (L): -1.773 -0.838 0.993 0.547 0.391 0.676 RESID 154 (A): -1.997 -0.109 ----- 0.187 ----- 0.275 RESID 155 (P): ----- -0.034 0.633 1.194 2.441 ----- RESID 156 (K): -4.249 -0.719 -0.279 3.093 0.388 -1.156 RESID 157 (L): -3.399 0.559 -0.780 -0.805 -0.498 0.531 RESID 158 (Y): 1.163 0.360 -0.911 -1.357 -0.038 -0.271 RESID 159 (H): 0.769 0.984 -1.228 3.757 2.939 0.196 RESID 160 (L): -3.012 -0.015 3.545 0.267 1.168 -0.643 RESID 161 (E): 0.075 -0.041 1.405 0.282 -0.195 0.518 RESID 162 (V): 6.001 -0.445 1.933 0.633 1.547 1.126 RESID 163 (A): -2.243 -0.111 1.483 1.577 -1.418 2.062 RESID 164 (L): -4.386 -0.038 2.508 0.404 -2.646 0.055 RESID 165 (G): 2.398 ----- -0.990 0.737 ----- -0.307 RESID 166 (H): -1.272 ----- 0.439 0.485 -0.225 -0.181 RESID 167 (F): -5.911 -0.685 1.558 2.536 -2.290 0.327 RESID 168 (K): -7.832 0.508 -0.527 0.197 2.346 -0.623 RESID 169 (N): -2.475 -0.126 -0.551 -0.101 -1.099 -1.269 RESID 170 (W): -7.688 0.481 ----- 1.246 ----- -0.277 RESID 171 (P): ----- 0.397 ----- ----- ----- ----- RESID 172 (I): -1.694 0.529 ----- ----- ----- -0.396 RESID 173 (P): ----- -0.256 0.190 1.638 -0.051 ----- RESID 174 (D): 0.214 -0.493 -1.071 -0.069 0.167 -0.835 RESID 175 (N): -5.879 -0.136 0.715 -1.528 -1.615 -0.785 RESID 176 (L): 6.401 -0.433 0.000 -0.758 -2.681 0.232 RESID 177 (T): -7.486 -0.383 1.050 -2.098 -0.119 -0.240 RESID 178 (H): 2.841 -0.171 1.069 -0.278 -1.286 1.127 RESID 179 (V): 4.190 -0.390 -0.543 1.245 -0.392 0.735 RESID 180 (L): -3.398 -0.144 1.400 0.136 -0.870 -0.052 RESID 181 (N): 1.319 -0.236 -1.614 0.609 0.553 -0.798 RESID 182 (Y): 1.188 0.030 -0.408 -0.608 2.136 0.391 RESID 183 (I): -4.256 1.029 0.733 2.126 0.248 -0.249 RESID 184 (K): -1.709 -0.819 0.287 -0.304 -0.370 -0.592 RESID 185 (L): 0.048 0.527 0.449 -0.170 0.348 -0.115 RESID 186 (L): -0.641 -0.032 -4.873 -0.253 0.690 0.232 RESID 187 (F): -2.833 0.145 1.386 -5.089 -3.937 0.788 RESID 188 (S): -0.903 -0.143 1.032 1.678 1.045 -0.148 RESID 189 (R): 0.226 -0.203 -3.103 1.986 0.527 -0.354 RESID 190 (E): 0.750 -0.152 -0.264 -0.530 -0.244 -0.018 RESID 191 (S): -2.408 -0.458 -0.421 -1.357 ----- -0.158 RESID 192 (F): 1.417 -0.898 -0.455 1.920 1.461 -0.723 RESID 193 (K): -1.360 -0.191 0.133 0.648 -0.108 0.110 RESID 194 (K): -3.064 -0.182 -0.841 -0.521 0.801 0.319 RESID 195 (T): -3.680 -0.190 -2.325 -0.531 0.899 -0.820 RESID 196 (R): 0.271 -0.242 -0.373 -0.162 -1.033 -0.242 RESID 197 (A): 2.355 -0.835 0.130 -1.610 -1.208 0.005 RESID 198 (A): 1.536 -0.171 0.728 0.541 -1.097 0.305 RESID 199 (E): 0.686 0.451 0.175 2.807 -0.894 1.022 RESID 200 (E): -3.502 -0.200 1.095 0.338 -0.335 0.409 RESID 201 (H): 8.055 -0.348 2.612 2.898 0.032 0.227 RESID 202 (V): 3.058 0.021 ----- 0.076 -0.390 0.103 RESID 203 (I): -1.771 0.948 0.486 1.272 -5.127 0.597 RESID 204 (A): -2.155 -0.144 1.366 0.243 -0.020 -0.002 RESID 205 (G): -2.392 ----- 1.113 1.401 ----- -0.332 RESID 206 (W): -3.506 -0.178 ----- -0.091 ----- -0.238 RESID 208 (P): ----- ----- -2.170 0.054 1.516 ----- RESID 209 (K): -0.861 0.382 ----- ----- ----- 0.250 RESID 210 (V): ----- -0.140 1.382 ----- ----- ----- RESID 211 (N): 0.225 ----- -0.220 -0.437 -1.712 0.747 DATA CS_STAT_INFO N RMS: 3.805 ppm Count: 188 Average Difference: 0.083 +/- 3.814 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 212 Average Difference: 0.063 +/- 0.494 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 185 Average Difference: -0.017 +/- 1.370 ppm DATA CS_STAT_INFO CA RMS: 1.510 ppm Count: 195 Average Difference: -0.065 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 2.979 ppm Count: 159 Average Difference: 0.352 +/- 2.968 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 188 Average Difference: -0.107 +/- 0.678 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.516 -0.668 RESID 2 (A): C 173.222 173.222 175.950 -2.728 RESID 2 (A): CA 51.367 51.367 51.457 -0.090 RESID 2 (A): CB 17.444 17.444 20.307 -2.863 RESID 3 (L): N 122.319 122.319 119.939 2.380 RESID 3 (L): HA 4.444 4.444 4.688 -0.244 RESID 3 (L): C 175.857 175.857 176.006 -0.149 RESID 3 (L): CA 55.803 55.803 54.466 1.337 RESID 3 (L): CB 42.463 42.463 44.347 -1.885 RESID 3 (L): H 8.213 8.213 8.527 -0.314 RESID 4 (E): N 122.191 122.191 120.722 1.469 RESID 4 (E): HA 5.388 5.388 4.588 0.800 RESID 4 (E): C 174.434 174.434 174.254 0.180 RESID 4 (E): CA 54.926 54.926 55.455 -0.529 RESID 4 (E): CB 33.875 33.875 33.320 0.555 RESID 4 (E): H 7.559 7.559 8.401 -0.842 RESID 5 (I): N 118.743 118.743 120.536 -1.793 RESID 5 (I): HA 5.698 5.698 4.564 1.134 RESID 5 (I): C 173.632 173.632 174.724 -1.092 RESID 5 (I): CA 57.956 57.956 61.513 -3.557 RESID 5 (I): CB 42.474 42.474 41.090 1.383 RESID 5 (I): H 8.926 8.926 8.579 0.347 RESID 6 (C): N 124.294 124.294 121.113 3.181 RESID 6 (C): HA 5.635 5.635 5.095 0.540 RESID 6 (C): C 174.149 174.149 172.703 1.446 RESID 6 (C): CA 57.738 57.738 57.386 0.352 RESID 6 (C): CB 29.415 29.415 29.685 -0.270 RESID 6 (C): H 9.212 9.212 8.478 0.734 RESID 7 (V): N 112.896 112.896 121.276 -8.380 RESID 7 (V): HA 5.021 5.021 4.576 0.445 RESID 7 (V): C 172.892 172.892 173.347 -0.455 RESID 7 (V): CA 58.150 58.150 59.271 -1.121 RESID 7 (V): CB 35.177 35.177 36.053 -0.876 RESID 7 (V): H 8.603 8.603 8.848 -0.245 RESID 8 (K): N 122.147 122.147 122.010 0.137 RESID 8 (K): HA 4.180 4.180 4.263 -0.083 RESID 8 (K): C 176.317 176.317 176.142 0.175 RESID 8 (K): CA 57.123 57.123 56.208 0.915 RESID 8 (K): CB 33.884 33.884 33.476 0.408 RESID 8 (K): H 7.056 7.056 7.875 -0.819 RESID 9 (A): N 131.173 131.173 128.621 2.552 RESID 9 (A): HA 4.375 4.375 4.451 -0.076 RESID 9 (A): C 176.185 176.185 177.132 -0.947 RESID 9 (A): CA 50.563 50.563 50.988 -0.425 RESID 9 (A): CB 19.909 19.909 19.869 0.040 RESID 9 (A): H 8.522 8.522 8.151 0.371 RESID 10 (A): N 123.972 123.972 123.385 0.587 RESID 10 (A): HA 3.816 3.816 4.213 -0.397 RESID 10 (A): C 175.228 175.228 176.914 -1.686 RESID 10 (A): CA 52.434 52.434 52.034 0.400 RESID 10 (A): CB 16.315 16.315 19.050 -2.735 RESID 10 (A): H 8.300 8.300 7.859 0.441 RESID 11 (V): N 126.998 126.998 124.407 2.591 RESID 11 (V): HA 4.015 4.015 3.832 0.183 RESID 11 (V): C 176.595 176.595 177.790 -1.195 RESID 11 (V): CA 65.137 65.137 63.835 1.302 RESID 11 (V): CB 30.902 30.902 31.703 -0.801 RESID 11 (V): H 8.891 8.891 8.330 0.561 RESID 12 (G): N 115.319 115.319 117.420 -2.101 RESID 12 (G): C 173.856 173.856 173.712 0.144 RESID 12 (G): CA 44.932 44.932 45.690 -0.758 RESID 12 (G): H 8.724 8.724 9.006 -0.282 RESID 13 (A): N 122.777 122.777 125.520 -2.743 RESID 13 (A): HA 4.606 4.606 4.634 -0.028 RESID 13 (A): CA 50.275 50.275 49.194 1.081 RESID 13 (A): H 7.484 7.484 7.411 0.073 RESID 14 (P): HA 4.210 4.210 4.383 -0.173 RESID 14 (P): C 175.142 175.142 175.509 -0.367 RESID 14 (P): CA 64.241 64.241 63.096 1.145 RESID 14 (P): CB 32.002 32.002 31.508 0.494 RESID 15 (N): N 113.015 113.015 121.264 -8.249 RESID 15 (N): HA 4.669 4.669 4.662 0.007 RESID 15 (N): C 173.734 173.734 174.340 -0.606 RESID 15 (N): CA 52.463 52.463 53.523 -1.060 RESID 15 (N): CB 38.029 38.029 40.100 -2.071 RESID 15 (N): H 8.118 8.118 8.491 -0.373 RESID 16 (I): N 123.096 123.096 121.764 1.332 RESID 16 (I): HA 4.120 4.120 4.334 -0.214 RESID 16 (I): C 173.791 173.791 175.183 -1.392 RESID 16 (I): CA 59.097 59.097 59.961 -0.864 RESID 16 (I): CB 39.026 39.026 40.422 -1.396 RESID 16 (I): H 8.103 8.103 7.745 0.358 RESID 17 (L): N 127.361 127.361 123.627 3.734 RESID 17 (L): HA 3.671 3.671 4.312 -0.641 RESID 17 (L): C 174.960 174.960 176.121 -1.161 RESID 17 (L): CA 57.165 57.165 55.927 1.238 RESID 17 (L): CB 42.017 42.017 42.385 -0.368 RESID 17 (L): H 8.164 8.164 8.320 -0.156 RESID 18 (G): N 111.499 111.499 111.308 0.191 RESID 18 (G): C 171.844 171.844 173.041 -1.197 RESID 18 (G): CA 44.740 44.740 43.273 1.467 RESID 18 (G): H 7.777 7.777 8.118 -0.341 RESID 19 (D): N 111.392 111.392 120.029 -8.637 RESID 19 (D): HA 4.434 4.434 4.806 -0.372 RESID 19 (D): C 175.221 175.221 174.640 0.581 RESID 19 (D): CA 53.177 53.177 54.871 -1.694 RESID 19 (D): CB 43.313 43.313 40.163 3.150 RESID 19 (D): H 8.337 8.337 8.491 -0.154 RESID 20 (C): N 125.162 125.162 125.723 -0.561 RESID 20 (C): HA 4.515 4.515 4.936 -0.421 RESID 20 (C): CA 58.197 58.197 55.657 2.540 RESID 20 (C): H 7.851 7.851 7.917 -0.066 RESID 21 (P): HA 4.025 4.025 4.297 -0.272 RESID 21 (P): C 178.610 178.610 177.794 0.816 RESID 21 (P): CA 64.429 64.429 65.225 -0.796 RESID 21 (P): CB 31.806 31.806 32.157 -0.351 RESID 22 (F): N 130.369 130.369 113.836 16.533 RESID 22 (F): HA 4.170 4.170 4.506 -0.336 RESID 22 (F): C 178.858 178.858 177.444 1.414 RESID 22 (F): CA 61.118 61.118 57.977 3.141 RESID 22 (F): CB 37.816 37.816 37.231 0.585 RESID 22 (F): H 9.171 9.171 7.875 1.296 RESID 23 (C): N 126.329 126.329 119.373 6.956 RESID 23 (C): HA 5.487 5.487 4.146 1.341 RESID 23 (C): C 177.495 177.495 176.613 0.882 RESID 23 (C): CA 64.160 64.160 62.561 1.599 RESID 23 (C): CB 29.302 29.302 26.559 2.743 RESID 23 (C): H 10.200 10.200 7.742 2.458 RESID 24 (Q): N 119.585 119.585 117.789 1.796 RESID 24 (Q): HA 4.694 4.694 3.974 0.720 RESID 24 (Q): C 180.149 180.149 178.070 2.079 RESID 24 (Q): CA 59.793 59.793 58.290 1.503 RESID 24 (Q): H 8.490 8.490 8.041 0.449 RESID 25 (R): N 118.568 118.568 119.769 -1.201 RESID 25 (R): HA 4.289 4.289 4.255 0.034 RESID 25 (R): C 176.331 176.331 178.643 -2.312 RESID 25 (R): H 7.476 7.476 7.588 -0.112 RESID 26 (V): N 118.806 118.806 119.751 -0.945 RESID 26 (V): HA 3.658 3.658 3.682 -0.024 RESID 26 (V): C 176.818 176.818 178.632 -1.814 RESID 26 (V): H 7.165 7.165 7.399 -0.234 RESID 27 (L): N 119.846 119.846 119.626 0.220 RESID 27 (L): HA 3.688 3.688 3.673 0.015 RESID 27 (L): C 178.651 178.651 178.848 -0.197 RESID 27 (L): H 8.147 8.147 7.576 0.571 RESID 28 (L): N 117.145 117.145 119.832 -2.687 RESID 28 (L): HA 3.681 3.681 4.002 -0.321 RESID 28 (L): C 178.526 178.526 179.693 -1.167 RESID 28 (L): H 9.178 9.178 8.238 0.940 RESID 29 (S): N 114.735 114.735 115.807 -1.072 RESID 29 (S): HA 3.757 3.757 4.199 -0.442 RESID 29 (S): C 174.586 174.586 176.922 -2.336 RESID 29 (S): H 7.258 7.258 7.767 -0.509 RESID 30 (L): N 120.722 120.722 123.057 -2.335 RESID 30 (L): HA 3.102 3.102 4.197 -1.095 RESID 30 (L): C 179.040 179.040 178.786 0.254 RESID 30 (L): H 7.821 7.821 7.668 0.153 RESID 31 (E): N 115.934 115.934 119.575 -3.641 RESID 31 (E): HA 4.937 4.937 4.195 0.742 RESID 31 (E): C 181.549 181.549 179.444 2.105 RESID 31 (E): CA 58.679 58.679 58.867 -0.188 RESID 31 (E): CB 29.437 29.437 29.434 0.003 RESID 31 (E): H 8.321 8.321 8.171 0.150 RESID 32 (E): N 118.896 118.896 120.639 -1.743 RESID 32 (E): HA 3.933 3.933 4.144 -0.211 RESID 32 (E): C 178.135 178.135 177.729 0.406 RESID 32 (E): CA 58.963 58.963 58.470 0.493 RESID 32 (E): CB 28.669 28.669 29.590 -0.921 RESID 32 (E): H 8.709 8.709 8.122 0.587 RESID 33 (K): N 114.721 114.721 116.443 -1.722 RESID 33 (K): HA 4.072 4.072 4.352 -0.280 RESID 33 (K): C 174.459 174.459 176.078 -1.619 RESID 33 (K): CA 56.231 56.231 55.063 1.168 RESID 33 (K): CB 33.877 33.877 32.319 1.558 RESID 33 (K): H 7.491 7.491 7.640 -0.149 RESID 34 (K): N 116.758 116.758 116.119 0.639 RESID 34 (K): HA 3.776 3.776 4.032 -0.256 RESID 34 (K): C 175.711 175.711 176.531 -0.820 RESID 34 (K): CA 56.894 56.894 57.244 -0.350 RESID 34 (K): CB 28.836 28.836 29.637 -0.800 RESID 34 (K): H 7.663 7.663 7.626 0.037 RESID 35 (I): N 122.098 122.098 115.897 6.201 RESID 35 (I): HA 4.304 4.304 4.576 -0.272 RESID 35 (I): CA 58.622 58.622 58.338 0.284 RESID 35 (I): H 8.080 8.080 7.579 0.501 RESID 36 (P): HA 3.630 3.630 4.563 -0.933 RESID 36 (P): C 176.140 176.140 175.455 0.685 RESID 36 (P): CA 62.719 62.719 62.652 0.067 RESID 36 (P): CB 32.369 32.369 32.553 -0.184 RESID 37 (Y): N 116.131 116.131 117.113 -0.982 RESID 37 (Y): HA 5.330 5.330 5.339 -0.009 RESID 37 (Y): C 173.387 173.387 173.986 -0.599 RESID 37 (Y): CA 55.470 55.470 55.219 0.251 RESID 37 (Y): CB 41.591 41.591 40.750 0.841 RESID 37 (Y): H 7.800 7.800 7.724 0.076 RESID 38 (K): N 121.946 121.946 120.077 1.869 RESID 38 (K): HA 4.431 4.431 4.715 -0.284 RESID 38 (K): C 174.738 174.738 174.817 -0.079 RESID 38 (K): CA 54.361 54.361 55.375 -1.014 RESID 38 (K): CB 34.923 34.923 34.483 0.440 RESID 38 (K): H 8.503 8.503 8.684 -0.181 RESID 39 (S): N 120.077 120.077 114.925 5.152 RESID 39 (S): HA 5.385 5.385 4.662 0.723 RESID 39 (S): C 173.918 173.918 172.722 1.196 RESID 39 (S): CA 56.397 56.397 57.766 -1.369 RESID 39 (S): H 8.582 8.582 8.328 0.254 RESID 40 (H): N 122.433 122.433 125.926 -3.493 RESID 40 (H): HA 4.869 4.869 4.879 -0.010 RESID 40 (H): C 177.411 177.411 174.133 3.278 RESID 40 (H): CA 54.135 54.135 54.940 -0.805 RESID 40 (H): CB 31.834 31.834 32.121 -0.287 RESID 40 (H): H 9.181 9.181 8.630 0.551 RESID 41 (L): N 124.941 124.941 127.755 -2.814 RESID 41 (L): HA 4.212 4.212 4.342 -0.130 RESID 41 (L): C 176.019 176.019 176.539 -0.520 RESID 41 (L): CA 54.091 54.091 54.426 -0.335 RESID 41 (L): CB 41.484 41.484 41.851 -0.367 RESID 41 (L): H 8.962 8.962 8.479 0.483 RESID 42 (I): N 125.196 125.196 125.940 -0.744 RESID 42 (I): HA 3.872 3.872 4.114 -0.242 RESID 42 (I): C 174.635 174.635 175.417 -0.782 RESID 42 (I): CA 57.216 57.216 59.445 -2.229 RESID 42 (I): CB 39.117 39.117 35.880 3.237 RESID 42 (I): H 9.004 9.004 8.768 0.236 RESID 43 (N): N 127.683 127.683 127.365 0.318 RESID 43 (N): HA 4.656 4.656 4.603 0.053 RESID 43 (N): C 176.253 176.253 174.801 1.452 RESID 43 (N): CA 50.962 50.962 52.175 -1.213 RESID 43 (N): CB 36.858 36.858 37.463 -0.605 RESID 43 (N): H 8.886 8.886 8.363 0.523 RESID 44 (L): N 125.852 125.852 122.756 3.096 RESID 44 (L): HA 3.699 3.699 4.034 -0.335 RESID 44 (L): C 177.784 177.784 177.092 0.692 RESID 44 (L): CA 56.673 56.673 55.606 1.067 RESID 44 (L): CB 40.064 40.064 39.611 0.453 RESID 44 (L): H 8.334 8.334 8.075 0.259 RESID 45 (G): N 105.251 105.251 104.566 0.685 RESID 45 (G): C 173.363 173.363 175.218 -1.855 RESID 45 (G): CA 45.032 45.032 45.203 -0.171 RESID 45 (G): H 8.057 8.057 8.305 -0.248 RESID 46 (D): N 122.673 122.673 119.867 2.806 RESID 46 (D): HA 4.514 4.514 4.395 0.119 RESID 46 (D): C 173.785 173.785 176.780 -2.995 RESID 46 (D): CA 52.786 52.786 56.022 -3.236 RESID 46 (D): CB 39.985 39.985 41.368 -1.383 RESID 46 (D): H 7.352 7.352 8.250 -0.898 RESID 47 (K): N 123.186 123.186 119.086 4.100 RESID 47 (K): HA 3.955 3.955 4.786 -0.831 RESID 47 (K): CA 55.241 55.241 53.740 1.501 RESID 47 (K): H 8.417 8.417 8.103 0.314 RESID 48 (P): HA 4.450 4.450 4.410 0.040 RESID 48 (P): C 177.591 177.591 177.851 -0.260 RESID 48 (P): CA 61.590 61.590 62.477 -0.887 RESID 48 (P): CB 32.544 32.544 32.606 -0.062 RESID 49 (Q): N 123.601 123.601 118.939 4.662 RESID 49 (Q): HA 3.692 3.692 4.029 -0.337 RESID 49 (Q): C 178.311 178.311 178.359 -0.048 RESID 49 (Q): CA 59.294 59.294 59.360 -0.066 RESID 49 (Q): CB 27.497 27.497 28.203 -0.706 RESID 49 (Q): H 8.874 8.874 8.711 0.163 RESID 50 (W): N 114.994 114.994 119.524 -4.530 RESID 50 (W): HA 4.132 4.132 4.194 -0.062 RESID 50 (W): CA 58.508 58.508 60.234 -1.726 RESID 50 (W): CB 26.997 26.997 29.006 -2.009 RESID 50 (W): H 7.970 7.970 8.151 -0.181 RESID 51 (F): N 122.480 122.480 115.681 6.799 RESID 51 (F): HA 3.400 3.400 4.329 -0.929 RESID 51 (F): C 175.345 175.345 176.823 -1.478 RESID 51 (F): CA 59.355 59.355 60.011 -0.656 RESID 51 (F): CB 38.476 38.476 39.942 -1.466 RESID 51 (F): H 5.898 5.898 7.905 -2.007 RESID 52 (L): N 120.486 120.486 120.316 0.170 RESID 52 (L): HA 3.506 3.506 4.096 -0.590 RESID 52 (L): C 178.694 178.694 178.178 0.516 RESID 52 (L): CA 55.953 55.953 57.151 -1.198 RESID 52 (L): CB 40.775 40.775 41.512 -0.737 RESID 52 (L): H 7.023 7.023 7.377 -0.354 RESID 53 (E): N 115.068 115.068 117.401 -2.333 RESID 53 (E): HA 3.744 3.744 4.009 -0.265 RESID 53 (E): C 177.190 177.190 177.705 -0.515 RESID 53 (E): CA 58.228 58.228 58.557 -0.329 RESID 53 (E): CB 29.441 29.441 29.523 -0.082 RESID 53 (E): H 7.178 7.178 7.850 -0.672 RESID 54 (I): N 115.822 115.822 117.351 -1.529 RESID 54 (I): HA 3.991 3.991 3.243 0.748 RESID 54 (I): C 176.523 176.523 175.973 0.550 RESID 54 (I): CA 55.349 55.349 61.114 -5.765 RESID 54 (I): CB 41.426 41.426 38.412 3.014 RESID 54 (I): H 6.613 6.613 7.053 -0.440 RESID 55 (S): N 113.054 113.054 115.508 -2.454 RESID 55 (S): HA 4.421 4.421 4.722 -0.301 RESID 55 (S): CA 53.131 53.131 55.510 -2.379 RESID 55 (S): H 7.349 7.349 7.909 -0.560 RESID 56 (P): HA 4.253 4.253 4.379 -0.126 RESID 56 (P): C 178.505 178.505 177.368 1.137 RESID 56 (P): CA 64.897 64.897 64.692 0.205 RESID 56 (P): CB 32.053 32.053 32.122 -0.069 RESID 57 (E): N 114.958 114.958 115.719 -0.761 RESID 57 (E): HA 4.143 4.143 4.431 -0.288 RESID 57 (E): C 177.257 177.257 176.965 0.292 RESID 57 (E): CA 56.067 56.067 55.810 0.257 RESID 57 (E): CB 29.651 29.651 29.683 -0.032 RESID 57 (E): H 8.398 8.398 8.383 0.015 RESID 58 (G): N 109.464 109.464 109.029 0.435 RESID 58 (G): C 173.105 173.105 174.221 -1.116 RESID 58 (G): CA 46.463 46.463 46.473 -0.010 RESID 58 (G): H 8.425 8.425 7.974 0.451 RESID 59 (K): N 117.040 117.040 117.895 -0.855 RESID 59 (K): HA 4.298 4.298 4.390 -0.092 RESID 59 (K): C 175.997 175.997 175.244 0.753 RESID 59 (K): CA 56.030 56.030 55.385 0.645 RESID 59 (K): CB 34.302 34.302 32.706 1.596 RESID 59 (K): H 6.747 6.747 8.023 -1.276 RESID 60 (V): N 109.975 109.975 116.416 -6.441 RESID 60 (V): HA 4.318 4.318 4.747 -0.429 RESID 60 (V): CA 58.159 58.159 58.329 -0.170 RESID 60 (V): H 7.883 7.883 7.760 0.123 RESID 61 (P): HA 5.202 5.202 4.570 0.632 RESID 61 (P): C 175.919 175.919 175.983 -0.064 RESID 61 (P): CA 61.583 61.583 62.575 -0.992 RESID 62 (V): N 113.035 113.035 117.643 -4.608 RESID 62 (V): HA 3.963 3.963 4.544 -0.581 RESID 62 (V): C 174.919 174.919 175.433 -0.514 RESID 62 (V): CA 60.500 60.500 61.029 -0.529 RESID 62 (V): CB 35.179 35.179 35.218 -0.039 RESID 62 (V): H 7.569 7.569 7.744 -0.175 RESID 63 (V): N 124.000 124.000 128.326 -4.326 RESID 63 (V): HA 5.307 5.307 4.410 0.897 RESID 63 (V): C 172.715 172.715 175.380 -2.665 RESID 63 (V): CA 59.545 59.545 61.633 -2.088 RESID 63 (V): CB 35.907 35.907 32.483 3.424 RESID 63 (V): H 9.122 9.122 8.201 0.921 RESID 64 (K): N 130.388 130.388 128.157 2.231 RESID 64 (K): HA 4.067 4.067 4.804 -0.737 RESID 64 (K): C 174.781 174.781 175.892 -1.111 RESID 64 (K): CA 54.922 54.922 56.084 -1.162 RESID 64 (K): CB 30.886 30.886 33.574 -2.688 RESID 64 (K): H 8.208 8.208 8.606 -0.398 RESID 65 (I): N 128.922 128.922 126.427 2.495 RESID 65 (I): HA 4.019 4.019 4.235 -0.216 RESID 65 (I): C 174.635 174.635 175.339 -0.704 RESID 65 (I): CA 59.785 59.785 59.026 0.759 RESID 65 (I): CB 35.970 35.970 37.535 -1.565 RESID 65 (I): H 8.626 8.626 8.778 -0.152 RESID 66 (D): N 127.369 127.369 128.904 -1.535 RESID 66 (D): C 174.467 174.467 175.464 -0.997 RESID 66 (D): CA 56.148 56.148 55.268 0.880 RESID 66 (D): CB 38.893 38.893 40.182 -1.289 RESID 66 (D): H 8.866 8.866 8.952 -0.086 RESID 67 (D): N 113.944 113.944 114.849 -0.905 RESID 67 (D): HA 4.070 4.070 4.320 -0.250 RESID 67 (D): C 174.427 174.427 174.742 -0.315 RESID 67 (D): CA 55.156 55.156 55.068 0.088 RESID 67 (D): CB 40.421 40.421 40.573 -0.152 RESID 67 (D): H 8.434 8.434 8.529 -0.095 RESID 68 (K): N 119.956 119.956 117.780 2.176 RESID 68 (K): HA 4.572 4.572 4.784 -0.212 RESID 68 (K): C 174.040 174.040 174.904 -0.864 RESID 68 (K): CA 54.676 54.676 54.877 -0.201 RESID 68 (K): CB 35.489 35.489 34.987 0.502 RESID 68 (K): H 7.577 7.577 7.721 -0.143 RESID 69 (W): N 122.853 122.853 122.152 0.701 RESID 69 (W): HA 4.854 4.854 5.593 -0.739 RESID 69 (W): C 176.556 176.556 175.026 1.530 RESID 69 (W): CA 56.882 56.882 55.390 1.492 RESID 69 (W): CB 28.888 28.888 32.183 -3.295 RESID 69 (W): H 8.687 8.687 8.050 0.637 RESID 70 (V): N 127.990 127.990 123.246 4.744 RESID 70 (V): HA 4.129 4.129 4.287 -0.158 RESID 70 (V): C 173.745 173.745 174.296 -0.551 RESID 70 (V): CA 62.587 62.587 61.863 0.724 RESID 70 (V): CB 34.259 34.259 34.291 -0.032 RESID 70 (V): H 9.547 9.547 8.546 1.001 RESID 71 (A): N 129.558 129.558 128.625 0.933 RESID 71 (A): HA 4.967 4.967 4.580 0.387 RESID 71 (A): C 176.223 176.223 175.467 0.756 RESID 71 (A): CA 50.761 50.761 51.784 -1.023 RESID 71 (A): CB 21.705 21.705 20.108 1.597 RESID 71 (A): H 8.255 8.255 8.480 -0.225 RESID 72 (D): N 111.587 111.587 120.716 -9.129 RESID 72 (D): HA 4.074 4.074 4.838 -0.764 RESID 72 (D): C 177.047 177.047 176.645 0.402 RESID 72 (D): CA 56.238 56.238 53.524 2.714 RESID 72 (D): CB 40.919 40.919 44.268 -3.349 RESID 72 (D): H 7.976 7.976 7.923 0.053 RESID 73 (S): N 121.884 121.884 116.496 5.388 RESID 73 (S): HA 4.703 4.703 3.675 1.028 RESID 73 (S): C 174.737 174.737 175.378 -0.641 RESID 73 (S): CA 63.512 63.512 60.259 3.253 RESID 73 (S): CB 29.925 29.925 62.590 -32.665 RESID 73 (S): H 9.236 9.236 8.145 1.091 RESID 74 (D): N 120.812 120.812 120.540 0.272 RESID 74 (D): HA 4.228 4.228 4.604 -0.376 RESID 74 (D): C 178.633 178.633 178.075 0.558 RESID 74 (D): CA 57.903 57.903 56.334 1.569 RESID 74 (D): CB 40.768 40.768 40.693 0.075 RESID 74 (D): H 8.115 8.115 8.391 -0.276 RESID 75 (V): N 122.478 122.478 116.817 5.661 RESID 75 (V): HA 3.542 3.542 4.009 -0.467 RESID 75 (V): C 179.590 179.590 177.166 2.424 RESID 75 (V): CA 65.454 65.454 65.119 0.335 RESID 75 (V): CB 29.243 29.243 31.713 -2.470 RESID 75 (V): H 7.368 7.368 7.156 0.212 RESID 76 (I): N 118.682 118.682 119.204 -0.522 RESID 76 (I): HA 3.090 3.090 3.819 -0.729 RESID 76 (I): C 177.629 177.629 175.864 1.765 RESID 76 (I): CA 65.986 65.986 63.356 2.630 RESID 76 (I): CB 38.893 38.893 37.576 1.317 RESID 76 (I): H 8.717 8.717 7.755 0.962 RESID 77 (V): N 112.358 112.358 117.808 -5.450 RESID 77 (V): HA 3.644 3.644 3.885 -0.241 RESID 77 (V): C 178.463 178.463 177.441 1.022 RESID 77 (V): CA 66.791 66.791 64.079 2.712 RESID 77 (V): CB 30.486 30.486 32.470 -1.984 RESID 77 (V): H 7.923 7.923 7.068 0.855 RESID 78 (G): N 108.147 108.147 108.301 -0.154 RESID 78 (G): C 176.557 176.557 175.931 0.626 RESID 78 (G): CA 46.996 46.996 47.491 -0.495 RESID 78 (G): H 7.373 7.373 8.209 -0.836 RESID 79 (I): N 124.258 124.258 123.159 1.099 RESID 79 (I): HA 3.789 3.789 3.888 -0.099 RESID 79 (I): C 178.569 178.569 177.575 0.994 RESID 79 (I): CA 64.946 64.946 63.561 1.385 RESID 79 (I): H 7.900 7.900 7.581 0.319 RESID 80 (L): N 117.638 117.638 121.760 -4.122 RESID 80 (L): HA 3.721 3.721 3.931 -0.210 RESID 80 (L): C 178.708 178.708 178.452 0.256 RESID 80 (L): CA 57.887 57.887 58.378 -0.491 RESID 80 (L): CB 41.708 41.708 41.557 0.151 RESID 80 (L): H 8.332 8.332 7.682 0.650 RESID 81 (E): N 117.844 117.844 117.537 0.307 RESID 81 (E): HA 3.630 3.630 4.003 -0.373 RESID 81 (E): C 177.263 177.263 179.203 -1.940 RESID 81 (E): CA 58.441 58.441 58.983 -0.542 RESID 81 (E): CB 29.607 29.607 29.027 0.580 RESID 81 (E): H 7.444 7.444 7.853 -0.409 RESID 82 (E): N 117.032 117.032 119.469 -2.437 RESID 82 (E): HA 3.860 3.860 4.097 -0.237 RESID 82 (E): C 178.850 178.850 177.775 1.075 RESID 82 (E): CA 58.686 58.686 58.829 -0.143 RESID 82 (E): CB 29.866 29.866 29.629 0.237 RESID 82 (E): H 7.352 7.352 7.527 -0.175 RESID 83 (K): N 115.040 115.040 115.994 -0.954 RESID 83 (K): HA 4.012 4.012 4.352 -0.340 RESID 83 (K): C 176.701 176.701 176.472 0.229 RESID 83 (K): CA 57.068 57.068 56.264 0.804 RESID 83 (K): CB 33.157 33.157 32.886 0.271 RESID 83 (K): H 8.178 8.178 7.691 0.487 RESID 84 (N): N 115.812 115.812 119.726 -3.914 RESID 84 (N): HA 5.094 5.094 4.712 0.382 RESID 84 (N): CA 50.993 50.993 51.223 -0.230 RESID 84 (N): H 7.568 7.568 7.479 0.089 RESID 85 (P): HA 4.522 4.522 4.432 0.090 RESID 88 (P): HA 4.404 4.404 4.494 -0.090 RESID 88 (P): C 177.373 177.373 175.961 1.412 RESID 88 (P): CA 63.203 63.203 62.884 0.319 RESID 88 (P): CB 32.108 32.108 31.855 0.253 RESID 89 (L): N 122.635 122.635 125.290 -2.655 RESID 89 (L): HA 4.527 4.527 4.713 -0.186 RESID 89 (L): C 175.965 175.965 175.643 0.322 RESID 89 (L): CA 53.265 53.265 53.958 -0.693 RESID 89 (L): CB 44.294 44.294 41.419 2.875 RESID 89 (L): H 9.718 9.718 8.365 1.353 RESID 90 (A): N 122.752 122.752 123.312 -0.560 RESID 90 (A): HA 4.026 4.026 4.647 -0.621 RESID 90 (A): C 177.874 177.874 177.031 0.843 RESID 90 (A): CA 53.715 53.715 51.523 2.192 RESID 90 (A): CB 18.560 18.560 18.566 -0.006 RESID 90 (A): H 7.170 7.170 7.908 -0.738 RESID 91 (T): N 122.865 122.865 119.670 3.195 RESID 91 (T): HA 4.369 4.369 4.687 -0.318 RESID 91 (T): CA 61.192 61.192 59.013 2.179 RESID 91 (T): H 8.714 8.714 8.019 0.695 RESID 92 (P): HA 5.148 5.148 4.904 0.244 RESID 93 (P): HA 4.065 4.065 4.652 -0.587 RESID 93 (P): C 178.504 178.504 178.061 0.443 RESID 93 (P): CA 65.229 65.229 61.882 3.347 RESID 93 (P): CB 31.823 31.823 33.759 -1.936 RESID 94 (E): N 117.719 117.719 117.715 0.004 RESID 94 (E): HA 3.924 3.924 3.727 0.197 RESID 94 (E): C 177.340 177.340 178.543 -1.203 RESID 94 (E): CA 58.483 58.483 59.435 -0.952 RESID 94 (E): CB 27.860 27.860 28.569 -0.709 RESID 94 (E): H 9.612 9.612 8.792 0.820 RESID 95 (F): N 117.543 117.543 117.719 -0.176 RESID 95 (F): HA 4.948 4.948 4.245 0.703 RESID 95 (F): C 175.509 175.509 177.591 -2.082 RESID 95 (F): CA 54.683 54.683 60.441 -5.758 RESID 95 (F): CB 40.003 40.003 38.510 1.493 RESID 95 (F): H 7.890 7.890 8.367 -0.477 RESID 96 (A): N 119.931 119.931 121.894 -1.963 RESID 96 (A): HA 3.799 3.799 4.054 -0.255 RESID 96 (A): C 178.386 178.386 178.954 -0.568 RESID 96 (A): CA 55.419 55.419 55.303 0.116 RESID 96 (A): CB 18.822 18.822 17.935 0.887 RESID 96 (A): H 7.194 7.194 8.475 -1.281 RESID 97 (S): N 109.667 109.667 115.337 -5.670 RESID 97 (S): HA 4.510 4.510 4.177 0.333 RESID 97 (S): C 175.082 175.082 176.831 -1.749 RESID 97 (S): CA 57.679 57.679 61.179 -3.500 RESID 97 (S): CB 63.729 63.729 63.142 0.587 RESID 97 (S): H 8.379 8.379 7.607 0.772 RESID 98 (V): N 126.440 126.440 122.680 3.760 RESID 98 (V): HA 3.441 3.441 3.786 -0.345 RESID 98 (V): C 176.681 176.681 178.130 -1.449 RESID 98 (V): CA 64.899 64.899 66.166 -1.267 RESID 98 (V): CB 30.148 30.148 31.488 -1.340 RESID 98 (V): H 7.190 7.190 7.329 -0.139 RESID 99 (G): N 113.063 113.063 107.578 5.485 RESID 99 (G): C 177.175 177.175 175.986 1.189 RESID 99 (G): CA 45.430 45.430 47.756 -2.326 RESID 99 (G): H 8.628 8.628 8.763 -0.135 RESID 100 (S): N 116.309 116.309 116.017 0.292 RESID 100 (S): HA 3.964 3.964 4.476 -0.512 RESID 100 (S): C 176.123 176.123 175.533 0.590 RESID 100 (S): CA 61.835 61.835 60.744 1.091 RESID 100 (S): CB 63.268 63.268 62.643 0.625 RESID 100 (S): H 7.899 7.899 8.078 -0.179 RESID 101 (K): N 119.823 119.823 121.023 -1.200 RESID 101 (K): HA 4.489 4.489 4.413 0.076 RESID 101 (K): C 178.306 178.306 178.398 -0.092 RESID 101 (K): CA 55.992 55.992 57.946 -1.954 RESID 101 (K): CB 31.858 31.858 33.655 -1.797 RESID 101 (K): H 9.026 9.026 7.557 1.469 RESID 102 (I): N 123.208 123.208 121.830 1.378 RESID 102 (I): HA 4.196 4.196 3.753 0.443 RESID 102 (I): C 176.462 176.462 177.377 -0.915 RESID 102 (I): CA 66.851 66.851 65.611 1.240 RESID 102 (I): H 7.902 7.902 8.022 -0.120 RESID 103 (F): N 119.708 119.708 119.988 -0.280 RESID 103 (F): CA 63.818 63.818 63.853 -0.035 RESID 103 (F): H 9.664 9.664 8.244 1.420 RESID 104 (P): HA 3.815 3.815 4.098 -0.282 RESID 104 (P): C 179.640 179.640 178.644 0.996 RESID 104 (P): CA 65.727 65.727 65.913 -0.186 RESID 104 (P): CB 30.011 30.011 31.165 -1.154 RESID 105 (S): N 113.094 113.094 114.861 -1.767 RESID 105 (S): HA 4.097 4.097 4.034 0.063 RESID 105 (S): C 176.990 176.990 176.507 0.483 RESID 105 (S): CA 62.385 62.385 61.764 0.621 RESID 105 (S): H 7.191 7.191 7.537 -0.346 RESID 106 (F): N 128.207 128.207 118.520 9.687 RESID 106 (F): HA 4.336 4.336 4.469 -0.133 RESID 106 (F): C 174.640 174.640 177.553 -2.913 RESID 106 (F): CA 59.637 59.637 59.092 0.545 RESID 106 (F): CB 36.845 36.845 37.927 -1.082 RESID 106 (F): H 8.767 8.767 7.719 1.048 RESID 107 (V): N 122.668 122.668 117.956 4.712 RESID 107 (V): HA 1.926 1.926 3.863 -1.937 RESID 107 (V): C 177.013 177.013 177.449 -0.436 RESID 107 (V): CA 66.785 66.785 66.117 0.668 RESID 107 (V): CB 31.227 31.227 31.520 -0.293 RESID 107 (V): H 7.656 7.656 7.398 0.258 RESID 108 (K): N 115.475 115.475 121.507 -6.032 RESID 108 (K): HA 3.670 3.670 3.845 -0.175 RESID 108 (K): C 179.042 179.042 178.696 0.346 RESID 108 (K): CA 59.396 59.396 59.511 -0.115 RESID 108 (K): CB 32.539 32.539 32.017 0.522 RESID 108 (K): H 7.124 7.124 7.454 -0.330 RESID 109 (F): N 118.134 118.134 116.930 1.204 RESID 109 (F): HA 4.685 4.685 4.354 0.331 RESID 109 (F): C 177.169 177.169 178.036 -0.867 RESID 109 (F): CA 57.809 57.809 60.538 -2.728 RESID 109 (F): CB 39.427 39.427 38.595 0.832 RESID 109 (F): H 7.239 7.239 7.630 -0.391 RESID 110 (L): N 121.378 121.378 121.268 0.110 RESID 110 (L): HA 2.948 2.948 4.140 -1.192 RESID 110 (L): C 176.756 176.756 178.011 -1.255 RESID 110 (L): CA 57.958 57.958 58.027 -0.069 RESID 110 (L): CB 40.379 40.379 42.013 -1.634 RESID 110 (L): H 8.673 8.673 7.906 0.767 RESID 111 (K): N 111.191 111.191 116.454 -5.263 RESID 111 (K): HA 3.684 3.684 4.241 -0.557 RESID 111 (K): C 175.985 175.985 177.071 -1.086 RESID 111 (K): CA 57.117 57.117 58.456 -1.339 RESID 111 (K): CB 33.039 33.039 33.024 0.015 RESID 111 (K): H 7.099 7.099 7.672 -0.573 RESID 112 (S): N 114.765 114.765 113.654 1.111 RESID 112 (S): HA 4.018 4.018 4.431 -0.413 RESID 112 (S): C 176.588 176.588 173.723 2.865 RESID 112 (S): CA 58.864 58.864 58.724 0.140 RESID 112 (S): CB 62.564 62.564 63.710 -1.146 RESID 112 (S): H 6.943 6.943 7.839 -0.896 RESID 113 (K): N 128.239 128.239 125.544 2.695 RESID 113 (K): HA 4.578 4.578 4.522 0.056 RESID 113 (K): C 175.235 175.235 175.968 -0.733 RESID 113 (K): CA 54.420 54.420 55.242 -0.822 RESID 113 (K): CB 32.703 32.703 32.664 0.039 RESID 113 (K): H 8.918 8.918 8.573 0.345 RESID 114 (D): N 120.988 120.988 122.146 -1.158 RESID 114 (D): HA 5.075 5.075 4.862 0.213 RESID 114 (D): CA 50.164 50.164 52.666 -2.502 RESID 114 (D): H 7.975 7.975 7.661 0.314 RESID 115 (P): HA 4.462 4.462 4.397 0.065 RESID 115 (P): C 177.103 177.103 175.665 1.438 RESID 115 (P): CA 63.487 63.487 62.733 0.754 RESID 115 (P): CB 32.451 32.451 29.909 2.542 RESID 116 (N): N 115.697 115.697 120.423 -4.726 RESID 116 (N): HA 4.930 4.930 4.457 0.473 RESID 116 (N): C 175.666 175.666 174.413 1.253 RESID 116 (N): CA 52.966 52.966 53.878 -0.912 RESID 116 (N): CB 39.101 39.101 38.345 0.756 RESID 116 (N): H 8.319 8.319 8.057 0.262 RESID 117 (D): N 118.852 118.852 124.138 -5.286 RESID 117 (D): HA 4.291 4.291 4.617 -0.326 RESID 117 (D): CA 54.398 54.398 55.626 -1.228 RESID 117 (D): H 7.623 7.623 7.769 -0.146 RESID 118 (G): N 108.732 108.732 108.595 0.137 RESID 118 (G): C 176.672 176.672 175.137 1.535 RESID 118 (G): CA 45.699 45.699 47.069 -1.370 RESID 118 (G): H 8.589 8.589 8.689 -0.100 RESID 119 (T): N 116.328 116.328 113.083 3.245 RESID 119 (T): HA 3.826 3.826 4.027 -0.201 RESID 119 (T): C 179.237 179.237 175.930 3.307 RESID 119 (T): CA 65.725 65.725 63.596 2.130 RESID 119 (T): CB 69.060 69.060 68.871 0.189 RESID 119 (T): H 8.827 8.827 7.858 0.969 RESID 120 (E): N 127.137 127.137 122.254 4.883 RESID 120 (E): HA 2.222 2.222 3.431 -1.209 RESID 120 (E): C 177.416 177.416 177.688 -0.272 RESID 120 (E): CA 59.576 59.576 58.572 1.004 RESID 120 (E): H 8.719 8.719 8.399 0.320 RESID 121 (Q): N 117.420 117.420 117.904 -0.484 RESID 121 (Q): HA 4.233 4.233 4.045 0.188 RESID 121 (Q): C 178.081 178.081 177.073 1.008 RESID 121 (Q): CA 59.728 59.728 56.385 3.343 RESID 121 (Q): CB 27.025 27.025 28.304 -1.279 RESID 121 (Q): H 7.778 7.778 7.453 0.325 RESID 122 (A): N 121.070 121.070 123.014 -1.944 RESID 122 (A): HA 4.063 4.063 4.119 -0.056 RESID 122 (A): C 180.410 180.410 178.881 1.529 RESID 122 (A): CA 55.013 55.013 54.686 0.327 RESID 122 (A): CB 18.039 18.039 18.350 -0.311 RESID 122 (A): H 7.773 7.773 7.339 0.434 RESID 123 (L): N 118.605 118.605 120.707 -2.102 RESID 123 (L): HA 4.067 4.067 4.313 -0.246 RESID 123 (L): C 178.651 178.651 178.398 0.253 RESID 123 (L): CA 57.624 57.624 57.201 0.423 RESID 123 (L): CB 40.392 40.392 41.858 -1.466 RESID 123 (L): H 7.185 7.185 7.336 -0.151 RESID 124 (L): N 120.280 120.280 120.100 0.180 RESID 124 (L): HA 3.960 3.960 4.155 -0.195 RESID 124 (L): C 179.228 179.228 178.582 0.646 RESID 124 (L): CA 58.625 58.625 58.620 0.005 RESID 124 (L): CB 41.753 41.753 41.841 -0.088 RESID 124 (L): H 8.513 8.513 7.327 1.186 RESID 125 (E): N 118.247 118.247 117.839 0.408 RESID 125 (E): HA 3.941 3.941 4.088 -0.147 RESID 125 (E): C 176.250 176.250 179.443 -3.193 RESID 125 (E): CA 59.513 59.513 59.270 0.243 RESID 125 (E): CB 32.896 32.896 28.943 3.953 RESID 125 (E): H 8.398 8.398 7.908 0.490 RESID 126 (E): N 118.526 118.526 119.940 -1.414 RESID 126 (E): HA 4.661 4.661 4.243 0.418 RESID 126 (E): C 180.722 180.722 179.470 1.252 RESID 126 (E): CA 58.824 58.824 58.785 0.039 RESID 126 (E): CB 29.540 29.540 29.607 -0.066 RESID 126 (E): H 7.480 7.480 7.900 -0.420 RESID 127 (L): N 121.843 121.843 119.847 1.996 RESID 127 (L): HA 3.979 3.979 4.302 -0.323 RESID 127 (L): C 178.723 178.723 178.811 -0.088 RESID 127 (L): CA 58.141 58.141 57.227 0.914 RESID 127 (L): CB 42.060 42.060 41.809 0.252 RESID 127 (L): H 8.580 8.580 8.460 0.120 RESID 128 (K): N 121.130 121.130 120.854 0.276 RESID 128 (K): HA 3.805 3.805 4.101 -0.296 RESID 128 (K): C 179.386 179.386 178.520 0.866 RESID 128 (K): CA 59.767 59.767 59.640 0.127 RESID 128 (K): CB 32.086 32.086 32.374 -0.288 RESID 128 (K): H 9.034 9.034 8.179 0.855 RESID 129 (A): N 123.054 123.054 122.515 0.539 RESID 129 (A): HA 4.168 4.168 4.135 0.033 RESID 129 (A): C 181.182 181.182 179.641 1.541 RESID 129 (A): CA 54.822 54.822 55.079 -0.257 RESID 129 (A): CB 17.462 17.462 18.239 -0.777 RESID 129 (A): H 7.878 7.878 7.705 0.173 RESID 130 (L): N 121.009 121.009 119.539 1.470 RESID 130 (L): HA 3.984 3.984 4.239 -0.255 RESID 130 (L): C 177.426 177.426 178.448 -1.022 RESID 130 (L): CA 57.653 57.653 58.496 -0.843 RESID 130 (L): CB 40.935 40.935 42.155 -1.220 RESID 130 (L): H 7.564 7.564 7.828 -0.264 RESID 131 (D): N 120.652 120.652 119.151 1.501 RESID 131 (D): HA 4.144 4.144 4.450 -0.306 RESID 131 (D): C 177.697 177.697 178.437 -0.740 RESID 131 (D): CA 59.192 59.192 58.198 0.994 RESID 131 (D): CB 44.040 44.040 40.785 3.255 RESID 131 (D): H 8.426 8.426 8.512 -0.086 RESID 132 (G): N 102.718 102.718 107.445 -4.727 RESID 132 (G): C 176.694 176.694 176.365 0.329 RESID 132 (G): CA 46.864 46.864 47.125 -0.261 RESID 132 (G): H 8.349 8.349 8.105 0.244 RESID 133 (H): N 122.295 122.295 121.528 0.767 RESID 133 (H): HA 4.125 4.125 4.234 -0.109 RESID 133 (H): C 177.935 177.935 177.913 0.022 RESID 133 (H): CA 60.850 60.850 59.860 0.990 RESID 133 (H): CB 31.196 31.196 29.546 1.650 RESID 133 (H): H 7.856 7.856 7.752 0.104 RESID 134 (L): N 119.514 119.514 120.287 -0.773 RESID 134 (L): HA 4.213 4.213 4.304 -0.091 RESID 134 (L): C 178.328 178.328 178.819 -0.491 RESID 134 (L): CA 56.394 56.394 58.449 -2.055 RESID 134 (L): CB 43.012 43.012 42.151 0.861 RESID 134 (L): H 8.257 8.257 8.731 -0.474 RESID 135 (K): N 119.999 119.999 118.222 1.777 RESID 135 (K): HA 2.763 2.763 3.890 -1.127 RESID 135 (K): C 176.746 176.746 178.244 -1.498 RESID 135 (K): CA 59.281 59.281 58.610 0.671 RESID 135 (K): CB 32.223 32.223 31.612 0.611 RESID 135 (K): H 7.679 7.679 7.638 0.041 RESID 136 (V): N 112.493 112.493 119.688 -7.195 RESID 136 (V): HA 3.730 3.730 3.712 0.018 RESID 136 (V): C 176.418 176.418 177.803 -1.385 RESID 136 (V): CA 62.940 62.940 64.989 -2.049 RESID 136 (V): CB 33.427 33.427 31.889 1.538 RESID 136 (V): H 6.428 6.428 7.727 -1.299 RESID 137 (H): N 117.159 117.159 115.935 1.224 RESID 137 (H): HA 4.490 4.490 4.548 -0.058 RESID 137 (H): C 172.863 172.863 176.655 -3.792 RESID 137 (H): CA 55.224 55.224 57.661 -2.437 RESID 137 (H): CB 29.640 29.640 31.465 -1.825 RESID 137 (H): H 8.040 8.040 8.089 -0.049 RESID 138 (G): N 104.231 104.231 108.715 -4.484 RESID 138 (G): CA 44.931 44.931 44.684 0.246 RESID 138 (G): H 7.314 7.314 8.431 -1.117 RESID 139 (P): HA 4.655 4.655 4.504 0.151 RESID 139 (P): C 175.688 175.688 176.959 -1.271 RESID 139 (P): CA 64.247 64.247 62.314 1.933 RESID 139 (P): CB 34.522 34.522 32.420 2.102 RESID 140 (F): N 117.517 117.517 116.375 1.142 RESID 140 (F): HA 5.063 5.063 4.008 1.055 RESID 140 (F): C 176.165 176.165 177.605 -1.440 RESID 140 (F): CA 56.863 56.863 59.234 -2.371 RESID 140 (F): CB 38.670 38.670 38.954 -0.284 RESID 140 (F): H 8.326 8.326 8.088 0.238 RESID 141 (I): N 119.485 119.485 116.109 3.376 RESID 141 (I): HA 5.563 5.563 3.168 2.395 RESID 141 (I): C 176.113 176.113 174.717 1.396 RESID 141 (I): CA 66.078 66.078 60.744 5.334 RESID 141 (I): CB 35.729 35.729 35.910 -0.181 RESID 141 (I): H 9.250 9.250 8.341 0.909 RESID 142 (A): N 117.432 117.432 121.922 -4.490 RESID 142 (A): HA 4.269 4.269 4.177 0.092 RESID 142 (A): C 177.145 177.145 178.452 -1.307 RESID 142 (A): CA 49.064 49.064 52.763 -3.699 RESID 142 (A): CB 19.320 19.320 19.284 0.036 RESID 142 (A): H 9.176 9.176 7.259 1.917 RESID 143 (G): N 111.518 111.518 106.907 4.611 RESID 143 (G): C 173.768 173.768 174.421 -0.653 RESID 143 (G): CA 45.621 45.621 45.949 -0.328 RESID 143 (G): H 7.535 7.535 7.863 -0.328 RESID 144 (E): N 121.721 121.721 118.050 3.671 RESID 144 (E): HA 3.996 3.996 4.542 -0.546 RESID 144 (E): C 176.140 176.140 174.839 1.301 RESID 144 (E): CA 58.355 58.355 56.678 1.677 RESID 144 (E): CB 30.601 30.601 32.833 -2.232 RESID 144 (E): H 8.597 8.597 8.002 0.595 RESID 145 (K): N 116.857 116.857 116.687 0.170 RESID 145 (K): HA 4.564 4.564 4.552 0.012 RESID 145 (K): C 174.738 174.738 173.946 0.792 RESID 145 (K): CA 53.925 53.925 55.308 -1.383 RESID 145 (K): CB 34.238 34.238 34.285 -0.048 RESID 145 (K): H 7.804 7.804 7.786 0.018 RESID 146 (I): N 124.311 124.311 121.957 2.354 RESID 146 (I): HA 3.373 3.373 4.128 -0.755 RESID 146 (I): C 173.792 173.792 175.805 -2.013 RESID 146 (I): CA 60.869 60.869 62.514 -1.645 RESID 146 (I): CB 38.255 38.255 36.981 1.274 RESID 146 (I): H 7.642 7.642 8.221 -0.579 RESID 147 (T): N 115.527 115.527 118.094 -2.567 RESID 147 (T): HA 4.527 4.527 4.711 -0.184 RESID 147 (T): C 174.412 174.412 175.082 -0.670 RESID 147 (T): CA 60.360 60.360 59.558 0.802 RESID 147 (T): H 9.269 9.269 7.724 1.545 RESID 148 (A): N 122.973 122.973 122.421 0.552 RESID 148 (A): HA 5.150 5.150 3.937 1.213 RESID 148 (A): C 178.112 178.112 179.295 -1.183 RESID 148 (A): CA 55.486 55.486 55.492 -0.006 RESID 148 (A): CB 18.679 18.679 18.336 0.343 RESID 148 (A): H 9.437 9.437 8.294 1.143 RESID 149 (V): N 118.259 118.259 117.821 0.438 RESID 149 (V): HA 4.539 4.539 3.662 0.877 RESID 149 (V): C 176.894 176.894 177.461 -0.567 RESID 149 (V): CA 65.622 65.622 66.457 -0.835 RESID 149 (V): CB 31.234 31.234 31.508 -0.274 RESID 149 (V): H 8.323 8.323 7.992 0.331 RESID 150 (D): N 120.174 120.174 120.701 -0.527 RESID 150 (D): HA 4.679 4.679 4.572 0.107 RESID 150 (D): C 177.676 177.676 178.640 -0.964 RESID 150 (D): CA 57.495 57.495 57.347 0.148 RESID 150 (D): H 7.439 7.439 7.795 -0.356 RESID 151 (L): N 114.948 114.948 119.282 -4.334 RESID 151 (L): HA 4.034 4.034 4.089 -0.055 RESID 151 (L): C 176.209 176.209 178.963 -2.754 RESID 151 (L): CA 56.065 56.065 57.461 -1.396 RESID 151 (L): CB 38.974 38.974 41.838 -2.864 RESID 151 (L): H 7.155 7.155 8.105 -0.950 RESID 152 (S): N 108.625 108.625 114.531 -5.906 RESID 152 (S): HA 4.075 4.075 4.378 -0.303 RESID 152 (S): C 177.938 177.938 176.287 1.651 RESID 152 (S): CA 59.097 59.097 62.146 -3.049 RESID 152 (S): CB 63.736 63.736 63.541 0.195 RESID 152 (S): H 7.483 7.483 7.810 -0.327 RESID 153 (L): N 119.508 119.508 122.194 -2.686 RESID 153 (L): HA 3.650 3.650 4.594 -0.944 RESID 153 (L): C 179.297 179.297 177.768 1.529 RESID 153 (L): CA 57.196 57.196 56.722 0.474 RESID 153 (L): CB 42.440 42.440 42.027 0.413 RESID 153 (L): H 8.230 8.230 7.705 0.525 RESID 154 (A): N 120.719 120.719 122.253 -1.534 RESID 154 (A): HA 4.195 4.195 4.284 -0.089 RESID 154 (A): CA 57.740 57.740 57.175 0.566 RESID 154 (A): H 8.794 8.794 8.550 0.244 RESID 155 (P): HA 4.404 4.404 4.469 -0.065 RESID 155 (P): C 178.910 178.910 178.740 0.170 RESID 155 (P): CA 66.174 66.174 65.675 0.499 RESID 155 (P): CB 33.708 33.708 31.352 2.356 RESID 156 (K): N 113.941 113.941 118.699 -4.758 RESID 156 (K): HA 3.796 3.796 4.211 -0.415 RESID 156 (K): C 178.308 178.308 178.585 -0.277 RESID 156 (K): CA 60.006 60.006 57.640 2.366 RESID 156 (K): CB 33.227 33.227 31.639 1.588 RESID 156 (K): H 6.614 6.614 7.631 -1.017 RESID 157 (L): N 118.447 118.447 120.640 -2.193 RESID 157 (L): HA 4.158 4.158 3.631 0.527 RESID 157 (L): C 177.812 177.812 178.523 -0.711 RESID 157 (L): CA 57.313 57.313 57.953 -0.640 RESID 157 (L): CB 41.238 41.238 41.553 -0.315 RESID 157 (L): H 8.666 8.666 7.758 0.908 RESID 158 (Y): N 120.992 120.992 120.088 0.904 RESID 158 (Y): HA 4.526 4.526 4.057 0.469 RESID 158 (Y): C 176.573 176.573 177.624 -1.051 RESID 158 (Y): CA 60.699 60.699 62.314 -1.615 RESID 158 (Y): CB 38.360 38.360 38.752 -0.392 RESID 158 (Y): H 8.222 8.222 7.954 0.268 RESID 159 (H): N 117.511 117.511 117.480 0.031 RESID 159 (H): HA 4.961 4.961 4.265 0.696 RESID 159 (H): C 176.233 176.233 177.672 -1.439 RESID 159 (H): CA 62.362 62.362 59.422 2.940 RESID 159 (H): CB 33.064 33.064 30.294 2.770 RESID 159 (H): H 7.894 7.894 8.034 -0.140 RESID 160 (L): N 118.595 118.595 121.641 -3.046 RESID 160 (L): HA 3.924 3.924 3.998 -0.074 RESID 160 (L): C 181.631 181.631 177.900 3.731 RESID 160 (L): CA 58.364 58.364 58.577 -0.213 RESID 160 (L): CB 42.742 42.742 41.259 1.483 RESID 160 (L): H 7.473 7.473 8.433 -0.960 RESID 161 (E): N 118.293 118.293 119.134 -0.841 RESID 161 (E): HA 3.939 3.939 4.076 -0.137 RESID 161 (E): C 180.563 180.563 179.246 1.317 RESID 161 (E): CA 59.923 59.923 59.120 0.803 RESID 161 (E): CB 29.495 29.495 29.932 -0.437 RESID 161 (E): H 8.316 8.316 7.825 0.491 RESID 162 (V): N 119.129 119.129 116.315 2.814 RESID 162 (V): HA 3.513 3.513 3.836 -0.323 RESID 162 (V): C 179.398 179.398 177.648 1.750 RESID 162 (V): CA 65.808 65.808 65.826 -0.018 RESID 162 (V): CB 32.958 32.958 31.518 1.440 RESID 162 (V): H 8.397 8.397 7.776 0.621 RESID 163 (A): N 120.742 120.742 123.684 -2.942 RESID 163 (A): HA 4.206 4.206 4.189 0.017 RESID 163 (A): C 180.515 180.515 179.529 0.986 RESID 163 (A): CA 55.827 55.827 55.152 0.675 RESID 163 (A): CB 17.682 17.682 18.809 -1.127 RESID 163 (A): H 9.277 9.277 7.675 1.602 RESID 164 (L): N 115.458 115.458 119.206 -3.748 RESID 164 (L): HA 4.109 4.109 4.215 -0.106 RESID 164 (L): C 181.204 181.204 179.261 1.943 RESID 164 (L): CA 58.640 58.640 57.608 1.032 RESID 164 (L): CB 39.383 39.383 41.939 -2.556 RESID 164 (L): H 8.525 8.525 8.475 0.050 RESID 165 (G): N 107.554 107.554 106.056 1.498 RESID 165 (G): C 174.685 174.685 175.735 -1.050 RESID 165 (G): CA 47.944 47.944 47.219 0.725 RESID 165 (G): H 7.708 7.708 8.169 -0.461 RESID 166 (H): N 117.417 117.417 118.208 -0.791 RESID 166 (H): C 176.322 176.322 176.024 0.298 RESID 166 (H): CA 59.279 59.279 58.783 0.496 RESID 166 (H): CB 30.116 30.116 30.314 -0.198 RESID 166 (H): H 7.736 7.736 7.738 -0.002 RESID 167 (F): N 112.250 112.250 118.453 -6.203 RESID 167 (F): HA 4.102 4.102 4.469 -0.367 RESID 167 (F): C 176.903 176.903 174.965 1.938 RESID 167 (F): CA 61.180 61.180 58.027 3.153 RESID 167 (F): CB 38.985 38.985 41.078 -2.093 RESID 167 (F): H 8.760 8.760 8.116 0.644 RESID 168 (K): N 113.086 113.086 118.737 -5.651 RESID 168 (K): HA 4.519 4.519 4.157 0.362 RESID 168 (K): C 174.898 174.898 175.396 -0.498 RESID 168 (K): CA 54.591 54.591 55.156 -0.565 RESID 168 (K): CB 33.979 33.979 32.567 1.412 RESID 168 (K): H 7.000 7.000 7.786 -0.786 RESID 169 (N): N 117.959 117.959 119.219 -1.260 RESID 169 (N): HA 4.655 4.655 4.716 -0.061 RESID 169 (N): C 173.795 173.795 174.375 -0.580 RESID 169 (N): CA 54.057 54.057 54.486 -0.429 RESID 169 (N): CB 37.434 37.434 38.411 -0.977 RESID 169 (N): H 7.102 7.102 8.225 -1.123 RESID 170 (W): N 121.790 121.790 128.657 -6.867 RESID 170 (W): HA 5.407 5.407 4.894 0.513 RESID 170 (W): CA 56.113 56.113 54.112 2.001 RESID 170 (W): H 7.586 7.586 8.125 -0.539 RESID 171 (P): HA 4.836 4.836 4.603 0.233 RESID 172 (I): N 119.720 119.720 121.292 -1.572 RESID 172 (I): HA 4.198 4.198 3.467 0.731 RESID 172 (I): H 7.789 7.789 8.183 -0.394 RESID 173 (P): HA 4.047 4.047 4.344 -0.297 RESID 173 (P): C 176.498 176.498 176.874 -0.376 RESID 173 (P): CA 63.599 63.599 61.961 1.638 RESID 173 (P): CB 32.556 32.556 32.435 0.121 RESID 174 (D): N 119.281 119.281 120.335 -1.054 RESID 174 (D): HA 3.941 3.941 4.400 -0.459 RESID 174 (D): C 175.920 175.920 177.627 -1.707 RESID 174 (D): CA 55.465 55.465 56.501 -1.036 RESID 174 (D): CB 40.391 40.391 40.548 -0.157 RESID 174 (D): H 7.762 7.762 8.662 -0.900 RESID 175 (N): N 112.280 112.280 117.003 -4.723 RESID 175 (N): HA 4.434 4.434 4.547 -0.113 RESID 175 (N): C 176.651 176.651 176.032 0.619 RESID 175 (N): CA 53.285 53.285 54.647 -1.362 RESID 175 (N): CB 36.894 36.894 38.478 -1.584 RESID 175 (N): H 7.679 7.679 8.349 -0.670 RESID 176 (L): N 125.607 125.607 119.276 6.331 RESID 176 (L): HA 4.540 4.540 4.809 -0.269 RESID 176 (L): C 176.867 176.867 176.412 0.455 RESID 176 (L): CA 52.495 52.495 53.408 -0.914 RESID 176 (L): CB 38.112 38.112 41.129 -3.017 RESID 176 (L): H 7.607 7.607 7.558 0.049 RESID 177 (T): N 110.739 110.739 118.107 -7.368 RESID 177 (T): HA 3.445 3.445 3.960 -0.515 RESID 177 (T): C 176.685 176.685 175.760 0.925 RESID 177 (T): CA 65.191 65.191 65.626 -0.436 RESID 177 (T): CB 68.505 68.505 68.475 0.030 RESID 177 (T): H 7.488 7.488 7.952 -0.464 RESID 178 (H): N 122.244 122.244 119.784 2.460 RESID 178 (H): HA 4.171 4.171 4.432 -0.261 RESID 178 (H): C 178.859 178.859 177.676 1.183 RESID 178 (H): CA 59.568 59.568 60.400 -0.832 RESID 178 (H): CB 28.247 28.247 29.555 -1.308 RESID 178 (H): H 9.053 9.053 8.245 0.808 RESID 179 (V): N 123.441 123.441 120.265 3.176 RESID 179 (V): HA 3.423 3.423 4.016 -0.593 RESID 179 (V): C 176.945 176.945 177.412 -0.467 RESID 179 (V): CA 66.972 66.972 66.527 0.445 RESID 179 (V): CB 31.530 31.530 31.889 -0.358 RESID 179 (V): H 8.326 8.326 7.803 0.523 RESID 180 (L): N 118.738 118.738 120.779 -2.041 RESID 180 (L): HA 3.832 3.832 3.920 -0.088 RESID 180 (L): C 179.703 179.703 178.289 1.414 RESID 180 (L): CA 58.392 58.392 57.952 0.440 RESID 180 (L): CB 40.831 40.831 41.525 -0.694 RESID 180 (L): H 8.101 8.101 7.821 0.280 RESID 181 (N): N 118.392 118.392 117.797 0.595 RESID 181 (N): HA 4.211 4.211 4.356 -0.145 RESID 181 (N): C 176.060 176.060 177.767 -1.707 RESID 181 (N): CA 56.132 56.132 56.325 -0.194 RESID 181 (N): CB 38.629 38.629 38.361 0.268 RESID 181 (N): H 7.792 7.792 8.527 -0.735 RESID 182 (Y): N 123.053 123.053 119.868 3.185 RESID 182 (Y): HA 4.108 4.108 4.143 -0.035 RESID 182 (Y): C 176.505 176.505 177.702 -1.197 RESID 182 (Y): CA 60.637 60.637 60.382 0.255 RESID 182 (Y): CB 40.559 40.559 37.838 2.721 RESID 182 (Y): H 7.791 7.791 7.840 -0.049 RESID 183 (I): N 115.660 115.660 120.792 -5.132 RESID 183 (I): HA 4.360 4.360 3.304 1.056 RESID 183 (I): C 178.560 178.560 176.953 1.607 RESID 183 (I): CA 65.564 65.564 64.090 1.474 RESID 183 (I): CB 37.001 37.001 37.635 -0.634 RESID 183 (I): H 8.047 8.047 7.773 0.274 RESID 184 (K): N 118.817 118.817 120.148 -1.331 RESID 184 (K): HA 3.193 3.193 3.978 -0.785 RESID 184 (K): C 179.627 179.627 179.204 0.423 RESID 184 (K): CA 59.318 59.318 59.689 -0.371 RESID 184 (K): CB 31.946 31.946 32.273 -0.327 RESID 184 (K): H 7.138 7.138 7.631 -0.493 RESID 185 (L): N 119.945 119.945 120.342 -0.397 RESID 185 (L): HA 4.546 4.546 4.097 0.449 RESID 185 (L): C 179.984 179.984 178.765 1.219 RESID 185 (L): CA 57.394 57.394 57.874 -0.480 RESID 185 (L): CB 42.484 42.484 42.162 0.322 RESID 185 (L): H 7.714 7.714 7.935 -0.221 RESID 186 (L): N 119.830 119.830 118.424 1.406 RESID 186 (L): HA 3.676 3.676 4.086 -0.410 RESID 186 (L): C 173.819 173.819 179.508 -5.689 RESID 186 (L): CA 57.337 57.337 57.642 -0.305 RESID 186 (L): CB 42.114 42.114 42.013 0.101 RESID 186 (L): H 8.136 8.136 7.921 0.215 RESID 187 (F): N 114.822 114.822 120.200 -5.378 RESID 187 (F): HA 3.792 3.792 3.628 0.164 RESID 187 (F): C 176.955 176.955 176.250 0.705 RESID 187 (F): CA 55.108 55.108 60.997 -5.889 RESID 187 (F): CB 35.306 35.306 39.105 -3.799 RESID 187 (F): H 8.383 8.383 8.014 0.369 RESID 188 (S): N 110.000 110.000 110.740 -0.740 RESID 188 (S): HA 4.315 4.315 4.464 -0.149 RESID 188 (S): C 174.521 174.521 174.397 0.124 RESID 188 (S): CA 58.577 58.577 57.926 0.651 RESID 188 (S): CB 64.097 64.097 63.464 0.633 RESID 188 (S): H 7.224 7.224 7.722 -0.498 RESID 189 (R): N 122.611 122.611 122.457 0.154 RESID 189 (R): HA 4.161 4.161 4.278 -0.117 RESID 189 (R): C 174.047 174.047 177.055 -3.008 RESID 189 (R): CA 57.181 57.181 56.509 0.672 RESID 189 (R): CB 31.192 31.192 31.266 -0.074 RESID 189 (R): H 7.250 7.250 7.370 -0.120 RESID 190 (E): N 125.134 125.134 126.018 -0.884 RESID 190 (E): HA 3.858 3.858 4.048 -0.190 RESID 190 (E): C 178.013 178.013 178.821 -0.808 RESID 190 (E): CA 59.803 59.803 60.598 -0.795 RESID 190 (E): CB 29.301 29.301 29.412 -0.111 RESID 190 (E): H 9.003 9.003 8.952 0.051 RESID 191 (S): N 112.425 112.425 114.651 -2.226 RESID 191 (S): HA 3.728 3.728 4.153 -0.425 RESID 191 (S): C 175.915 175.915 176.491 -0.576 RESID 191 (S): CA 60.694 60.694 61.737 -1.043 RESID 191 (S): H 8.447 8.447 8.582 -0.135 RESID 192 (F): N 126.030 126.030 122.470 3.560 RESID 192 (F): HA 3.455 3.455 4.358 -0.903 RESID 192 (F): C 176.537 176.537 177.266 -0.729 RESID 192 (F): CA 62.399 62.399 60.762 1.637 RESID 192 (F): CB 40.570 40.570 38.976 1.594 RESID 192 (F): H 6.843 6.843 7.621 -0.778 RESID 193 (K): N 118.657 118.657 119.808 -1.151 RESID 193 (K): HA 3.584 3.584 3.766 -0.182 RESID 193 (K): C 179.194 179.194 179.132 0.062 RESID 193 (K): CA 60.325 60.325 60.034 0.291 RESID 193 (K): CB 32.268 32.268 32.353 -0.085 RESID 193 (K): H 8.176 8.176 8.283 -0.107 RESID 194 (K): N 113.957 113.957 117.409 -3.452 RESID 194 (K): HA 3.999 3.999 4.196 -0.197 RESID 194 (K): C 177.508 177.508 178.566 -1.058 RESID 194 (K): CA 58.029 58.029 58.620 -0.591 RESID 194 (K): CB 33.705 33.705 32.721 0.984 RESID 194 (K): H 7.980 7.980 7.576 0.404 RESID 195 (T): N 105.020 105.020 108.111 -3.091 RESID 195 (T): HA 4.135 4.135 4.379 -0.244 RESID 195 (T): C 172.172 172.172 175.060 -2.888 RESID 195 (T): CA 60.781 60.781 61.832 -1.051 RESID 195 (T): CB 70.416 70.416 70.034 0.382 RESID 195 (T): H 6.915 6.915 7.620 -0.705 RESID 196 (R): N 120.967 120.967 122.093 -1.126 RESID 196 (R): HA 3.633 3.633 4.134 -0.501 RESID 196 (R): C 174.829 174.829 176.180 -1.351 RESID 196 (R): CA 54.929 54.929 55.908 -0.979 RESID 196 (R): CB 29.579 29.579 30.586 -1.007 RESID 196 (R): H 6.840 6.840 7.433 -0.593 RESID 197 (A): N 125.988 125.988 126.244 -0.256 RESID 197 (A): HA 3.620 3.620 4.299 -0.679 RESID 197 (A): C 176.655 176.655 176.562 0.093 RESID 197 (A): CA 49.903 49.903 51.946 -2.043 RESID 197 (A): CB 19.320 19.320 20.456 -1.137 RESID 197 (A): H 8.141 8.141 8.065 0.076 RESID 198 (A): N 125.248 125.248 122.497 2.751 RESID 198 (A): HA 4.036 4.036 4.395 -0.359 RESID 198 (A): C 178.829 178.829 178.433 0.396 RESID 198 (A): CA 52.408 52.408 51.909 0.499 RESID 198 (A): CB 18.181 18.181 19.643 -1.462 RESID 198 (A): H 9.117 9.117 8.795 0.322 RESID 199 (E): N 125.038 125.038 124.431 0.607 RESID 199 (E): HA 4.177 4.177 3.854 0.323 RESID 199 (E): C 178.385 178.385 178.601 -0.216 RESID 199 (E): CA 62.031 62.031 59.803 2.228 RESID 199 (E): CB 28.399 28.399 29.569 -1.169 RESID 199 (E): H 9.882 9.882 9.018 0.864 RESID 200 (E): N 114.747 114.747 118.722 -3.975 RESID 200 (E): HA 3.769 3.769 3.822 -0.053 RESID 200 (E): C 178.560 178.560 178.694 -0.134 RESID 200 (E): CA 58.987 58.987 59.115 -0.128 RESID 200 (E): CB 28.130 28.130 29.157 -1.027 RESID 200 (E): H 9.287 9.287 8.835 0.452 RESID 201 (H): N 121.036 121.036 115.430 5.606 RESID 201 (H): HA 4.659 4.659 4.547 0.112 RESID 201 (H): C 178.727 178.727 176.857 1.870 RESID 201 (H): CA 57.886 57.886 58.080 -0.194 RESID 201 (H): CB 30.554 30.554 30.479 0.075 RESID 201 (H): H 7.402 7.402 7.622 -0.220 RESID 202 (V): N 124.600 124.600 119.299 5.301 RESID 202 (V): HA 3.822 3.822 3.856 -0.034 RESID 202 (V): CA 66.065 66.065 65.652 0.413 RESID 202 (V): CB 31.630 31.630 31.913 -0.283 RESID 202 (V): H 7.602 7.602 7.253 0.349 RESID 203 (I): N 118.818 118.818 120.819 -2.001 RESID 203 (I): HA 4.718 4.718 3.783 0.935 RESID 203 (I): C 178.344 178.344 177.228 1.116 RESID 203 (I): CA 66.169 66.169 64.906 1.263 RESID 203 (I): CB 32.556 32.556 37.416 -4.860 RESID 203 (I): H 8.037 8.037 8.111 -0.074 RESID 204 (A): N 119.499 119.499 120.348 -0.849 RESID 204 (A): HA 3.949 3.949 3.927 0.022 RESID 204 (A): C 180.157 180.157 178.322 1.835 RESID 204 (A): CA 54.811 54.811 53.332 1.479 RESID 204 (A): CB 18.505 18.505 17.995 0.510 RESID 204 (A): H 7.783 7.783 7.594 0.189 RESID 205 (G): N 103.052 103.052 105.594 -2.542 RESID 205 (G): C 176.036 176.036 175.244 0.792 RESID 205 (G): CA 46.224 46.224 46.062 0.162 RESID 205 (G): H 7.631 7.631 7.627 0.004 RESID 206 (W): N 118.700 118.700 118.821 -0.121 RESID 206 (W): HA 4.512 4.512 4.651 -0.139 RESID 206 (W): CA 58.953 58.953 55.664 3.289 RESID 206 (W): H 7.606 7.606 7.618 -0.012 RESID 208 (P): C 175.934 175.934 176.415 -0.481 RESID 208 (P): CA 64.682 64.682 63.880 0.802 RESID 208 (P): CB 32.811 32.811 31.506 1.305 RESID 209 (K): N 115.918 115.918 117.074 -1.156 RESID 209 (K): HA 4.519 4.519 4.075 0.444 RESID 209 (K): H 7.627 7.627 7.588 0.039 RESID 210 (V): HA 3.551 3.551 3.607 -0.056 RESID 210 (V): C 179.017 179.017 175.421 3.596 RESID 211 (N): N 115.675 115.675 116.034 -0.359 RESID 211 (N): C 174.428 174.428 175.031 -0.603 RESID 211 (N): CA 52.521 52.521 54.763 -2.242 RESID 211 (N): CB 38.698 38.698 38.342 0.356 RESID 211 (N): H 8.301 8.301 8.219 0.082 N HA C CA CB H RESID 3 (L): 2.380 -0.244 -0.149 1.337 -1.885 -0.314 RESID 4 (E): 1.469 0.800 0.180 -0.529 0.555 -0.842 RESID 5 (I): -1.793 1.134 -1.092 -3.557 1.383 0.347 RESID 6 (C): 3.181 0.540 1.446 0.352 -0.270 0.734 RESID 7 (V): -8.380 0.445 -0.455 -1.121 -0.876 -0.245 RESID 8 (K): 0.137 -0.083 0.175 0.915 0.408 -0.819 RESID 9 (A): 2.552 -0.076 -0.947 -0.425 0.040 0.371 RESID 10 (A): 0.587 -0.397 -1.686 0.400 -2.735 0.441 RESID 11 (V): 2.591 0.183 -1.195 1.302 -0.801 0.561 RESID 12 (G): -2.101 ----- 0.144 -0.758 ----- -0.282 RESID 13 (A): -2.743 -0.028 ----- 1.081 ----- 0.073 RESID 14 (P): ----- -0.173 -0.367 1.145 0.494 ----- RESID 15 (N): -8.249 0.007 -0.606 -1.060 -2.071 -0.373 RESID 16 (I): 1.332 -0.214 -1.392 -0.864 -1.396 0.358 RESID 17 (L): 3.734 -0.641 -1.161 1.238 -0.368 -0.156 RESID 18 (G): 0.191 ----- -1.197 1.467 ----- -0.341 RESID 19 (D): -8.637 -0.372 0.581 -1.694 3.150 -0.154 RESID 20 (C): -0.561 -0.421 ----- 2.540 ----- -0.066 RESID 21 (P): ----- -0.272 0.816 -0.796 -0.351 ----- RESID 22 (F): 16.533 -0.336 1.414 3.141 0.585 1.296 RESID 23 (C): 6.956 1.341 0.882 1.599 2.743 2.458 RESID 24 (Q): 1.796 0.720 2.079 1.503 ----- 0.449 RESID 25 (R): -1.201 0.034 -2.312 ----- ----- -0.112 RESID 26 (V): -0.945 -0.024 -1.814 ----- ----- -0.234 RESID 27 (L): 0.220 0.015 -0.197 ----- ----- 0.571 RESID 28 (L): -2.687 -0.321 -1.167 ----- ----- 0.940 RESID 29 (S): -1.072 -0.442 -2.336 ----- ----- -0.509 RESID 30 (L): -2.335 -1.095 0.254 ----- ----- 0.153 RESID 31 (E): -3.641 0.742 2.105 -0.188 0.003 0.150 RESID 32 (E): -1.743 -0.211 0.406 0.493 -0.921 0.587 RESID 33 (K): -1.722 -0.280 -1.619 1.168 1.558 -0.149 RESID 34 (K): 0.639 -0.256 -0.820 -0.350 -0.800 0.037 RESID 35 (I): 6.201 -0.272 ----- 0.284 ----- 0.501 RESID 36 (P): ----- -0.933 0.685 0.067 -0.184 ----- RESID 37 (Y): -0.982 -0.009 -0.599 0.251 0.841 0.076 RESID 38 (K): 1.869 -0.284 -0.079 -1.014 0.440 -0.181 RESID 39 (S): 5.152 0.723 1.196 -1.369 ----- 0.254 RESID 40 (H): -3.493 -0.010 3.278 -0.805 -0.287 0.551 RESID 41 (L): -2.814 -0.130 -0.520 -0.335 -0.367 0.483 RESID 42 (I): -0.744 -0.242 -0.782 -2.229 3.237 0.236 RESID 43 (N): 0.318 0.053 1.452 -1.213 -0.605 0.523 RESID 44 (L): 3.096 -0.335 0.692 1.067 0.453 0.259 RESID 45 (G): 0.685 ----- -1.855 -0.171 ----- -0.248 RESID 46 (D): 2.806 0.119 -2.995 -3.236 -1.383 -0.898 RESID 47 (K): 4.100 -0.831 ----- 1.501 ----- 0.314 RESID 48 (P): ----- 0.040 -0.260 -0.887 -0.062 ----- RESID 49 (Q): 4.662 -0.337 -0.048 -0.066 -0.706 0.163 RESID 50 (W): -4.530 -0.062 ----- -1.726 -2.009 -0.181 RESID 51 (F): 6.799 -0.929 -1.478 -0.656 -1.466 -2.007 RESID 52 (L): 0.170 -0.590 0.516 -1.198 -0.737 -0.354 RESID 53 (E): -2.333 -0.265 -0.515 -0.329 -0.082 -0.672 RESID 54 (I): -1.529 0.748 0.550 -5.765 3.014 -0.440 RESID 55 (S): -2.454 -0.301 ----- -2.379 ----- -0.560 RESID 56 (P): ----- -0.126 1.137 0.205 -0.069 ----- RESID 57 (E): -0.761 -0.288 0.292 0.257 -0.032 0.015 RESID 58 (G): 0.435 ----- -1.116 -0.010 ----- 0.451 RESID 59 (K): -0.855 -0.092 0.753 0.645 1.596 -1.276 RESID 60 (V): -6.441 -0.429 ----- -0.170 ----- 0.123 RESID 61 (P): ----- 0.632 -0.064 -0.992 ----- ----- RESID 62 (V): -4.608 -0.581 -0.514 -0.529 -0.039 -0.175 RESID 63 (V): -4.326 0.897 -2.665 -2.088 3.424 0.921 RESID 64 (K): 2.231 -0.737 -1.111 -1.162 -2.688 -0.398 RESID 65 (I): 2.495 -0.216 -0.704 0.759 -1.565 -0.152 RESID 66 (D): -1.535 ----- -0.997 0.880 -1.289 -0.086 RESID 67 (D): -0.905 -0.250 -0.315 0.088 -0.152 -0.095 RESID 68 (K): 2.176 -0.212 -0.864 -0.201 0.502 -0.143 RESID 69 (W): 0.701 -0.739 1.530 1.492 -3.295 0.637 RESID 70 (V): 4.744 -0.158 -0.551 0.724 -0.032 1.001 RESID 71 (A): 0.933 0.387 0.756 -1.023 1.597 -0.225 RESID 72 (D): -9.129 -0.764 0.402 2.714 -3.349 0.053 RESID 73 (S): 5.388 1.028 -0.641 3.253 -32.665 1.091 RESID 74 (D): 0.272 -0.376 0.558 1.569 0.075 -0.276 RESID 75 (V): 5.661 -0.467 2.424 0.335 -2.470 0.212 RESID 76 (I): -0.522 -0.729 1.765 2.630 1.317 0.962 RESID 77 (V): -5.450 -0.241 1.022 2.712 -1.984 0.855 RESID 78 (G): -0.154 ----- 0.626 -0.495 ----- -0.836 RESID 79 (I): 1.099 -0.099 0.994 1.385 ----- 0.319 RESID 80 (L): -4.122 -0.210 0.256 -0.491 0.151 0.650 RESID 81 (E): 0.307 -0.373 -1.940 -0.542 0.580 -0.409 RESID 82 (E): -2.437 -0.237 1.075 -0.143 0.237 -0.175 RESID 83 (K): -0.954 -0.340 0.229 0.804 0.271 0.487 RESID 84 (N): -3.914 0.382 ----- -0.230 ----- 0.089 RESID 85 (P): ----- 0.090 ----- ----- ----- ----- RESID 88 (P): ----- -0.090 1.412 0.319 0.253 ----- RESID 89 (L): -2.655 -0.186 0.322 -0.693 2.875 1.353 RESID 90 (A): -0.560 -0.621 0.843 2.192 -0.006 -0.738 RESID 91 (T): 3.195 -0.318 ----- 2.179 ----- 0.695 RESID 92 (P): ----- 0.244 ----- ----- ----- ----- RESID 93 (P): ----- -0.587 0.443 3.347 -1.936 ----- RESID 94 (E): 0.004 0.197 -1.203 -0.952 -0.709 0.820 RESID 95 (F): -0.176 0.703 -2.082 -5.758 1.493 -0.477 RESID 96 (A): -1.963 -0.255 -0.568 0.116 0.887 -1.281 RESID 97 (S): -5.670 0.333 -1.749 -3.500 0.587 0.772 RESID 98 (V): 3.760 -0.345 -1.449 -1.267 -1.340 -0.139 RESID 99 (G): 5.485 ----- 1.189 -2.326 ----- -0.135 RESID 100 (S): 0.292 -0.512 0.590 1.091 0.625 -0.179 RESID 101 (K): -1.200 0.076 -0.092 -1.954 -1.797 1.469 RESID 102 (I): 1.378 0.443 -0.915 1.240 ----- -0.120 RESID 103 (F): -0.280 ----- ----- -0.035 ----- 1.420 RESID 104 (P): ----- -0.282 0.996 -0.186 -1.154 ----- RESID 105 (S): -1.767 0.063 0.483 0.621 ----- -0.346 RESID 106 (F): 9.687 -0.133 -2.913 0.545 -1.082 1.048 RESID 107 (V): 4.712 -1.937 -0.436 0.668 -0.293 0.258 RESID 108 (K): -6.032 -0.175 0.346 -0.115 0.522 -0.330 RESID 109 (F): 1.204 0.331 -0.867 -2.728 0.832 -0.391 RESID 110 (L): 0.110 -1.192 -1.255 -0.069 -1.634 0.767 RESID 111 (K): -5.263 -0.557 -1.086 -1.339 0.015 -0.573 RESID 112 (S): 1.111 -0.413 2.865 0.140 -1.146 -0.896 RESID 113 (K): 2.695 0.056 -0.733 -0.822 0.039 0.345 RESID 114 (D): -1.158 0.213 ----- -2.502 ----- 0.314 RESID 115 (P): ----- 0.065 1.438 0.754 2.542 ----- RESID 116 (N): -4.726 0.473 1.253 -0.912 0.756 0.262 RESID 117 (D): -5.286 -0.326 ----- -1.228 ----- -0.146 RESID 118 (G): 0.137 ----- 1.535 -1.370 ----- -0.100 RESID 119 (T): 3.245 -0.201 3.307 2.130 0.189 0.969 RESID 120 (E): 4.883 -1.209 -0.272 1.004 ----- 0.320 RESID 121 (Q): -0.484 0.188 1.008 3.343 -1.279 0.325 RESID 122 (A): -1.944 -0.056 1.529 0.327 -0.311 0.434 RESID 123 (L): -2.102 -0.246 0.253 0.423 -1.466 -0.151 RESID 124 (L): 0.180 -0.195 0.646 0.005 -0.088 1.186 RESID 125 (E): 0.408 -0.147 -3.193 0.243 3.953 0.490 RESID 126 (E): -1.414 0.418 1.252 0.039 -0.066 -0.420 RESID 127 (L): 1.996 -0.323 -0.088 0.914 0.252 0.120 RESID 128 (K): 0.276 -0.296 0.866 0.127 -0.288 0.855 RESID 129 (A): 0.539 0.033 1.541 -0.257 -0.777 0.173 RESID 130 (L): 1.470 -0.255 -1.022 -0.843 -1.220 -0.264 RESID 131 (D): 1.501 -0.306 -0.740 0.994 3.255 -0.086 RESID 132 (G): -4.727 ----- 0.329 -0.261 ----- 0.244 RESID 133 (H): 0.767 -0.109 0.022 0.990 1.650 0.104 RESID 134 (L): -0.773 -0.091 -0.491 -2.055 0.861 -0.474 RESID 135 (K): 1.777 -1.127 -1.498 0.671 0.611 0.041 RESID 136 (V): -7.195 0.018 -1.385 -2.049 1.538 -1.299 RESID 137 (H): 1.224 -0.058 -3.792 -2.437 -1.825 -0.049 RESID 138 (G): -4.484 ----- ----- 0.246 ----- -1.117 RESID 139 (P): ----- 0.151 -1.271 1.933 2.102 ----- RESID 140 (F): 1.142 1.055 -1.440 -2.371 -0.284 0.238 RESID 141 (I): 3.376 2.395 1.396 5.334 -0.181 0.909 RESID 142 (A): -4.490 0.092 -1.307 -3.699 0.036 1.917 RESID 143 (G): 4.611 ----- -0.653 -0.328 ----- -0.328 RESID 144 (E): 3.671 -0.546 1.301 1.677 -2.232 0.595 RESID 145 (K): 0.170 0.012 0.792 -1.383 -0.048 0.018 RESID 146 (I): 2.354 -0.755 -2.013 -1.645 1.274 -0.579 RESID 147 (T): -2.567 -0.184 -0.670 0.802 ----- 1.545 RESID 148 (A): 0.552 1.213 -1.183 -0.006 0.343 1.143 RESID 149 (V): 0.438 0.877 -0.567 -0.835 -0.274 0.331 RESID 150 (D): -0.527 0.107 -0.964 0.148 ----- -0.356 RESID 151 (L): -4.334 -0.055 -2.754 -1.396 -2.864 -0.950 RESID 152 (S): -5.906 -0.303 1.651 -3.049 0.195 -0.327 RESID 153 (L): -2.686 -0.944 1.529 0.474 0.413 0.525 RESID 154 (A): -1.534 -0.089 ----- 0.566 ----- 0.244 RESID 155 (P): ----- -0.065 0.170 0.499 2.356 ----- RESID 156 (K): -4.758 -0.415 -0.277 2.366 1.588 -1.017 RESID 157 (L): -2.193 0.527 -0.711 -0.640 -0.315 0.908 RESID 158 (Y): 0.904 0.469 -1.051 -1.615 -0.392 0.268 RESID 159 (H): 0.031 0.696 -1.439 2.940 2.770 -0.140 RESID 160 (L): -3.046 -0.074 3.731 -0.213 1.483 -0.960 RESID 161 (E): -0.841 -0.137 1.317 0.803 -0.437 0.491 RESID 162 (V): 2.814 -0.323 1.750 -0.018 1.440 0.621 RESID 163 (A): -2.942 0.017 0.986 0.675 -1.127 1.602 RESID 164 (L): -3.748 -0.106 1.943 1.032 -2.556 0.050 RESID 165 (G): 1.498 ----- -1.050 0.725 ----- -0.461 RESID 166 (H): -0.791 ----- 0.298 0.496 -0.198 -0.002 RESID 167 (F): -6.203 -0.367 1.938 3.153 -2.093 0.644 RESID 168 (K): -5.651 0.362 -0.498 -0.565 1.412 -0.786 RESID 169 (N): -1.260 -0.061 -0.580 -0.429 -0.977 -1.123 RESID 170 (W): -6.867 0.513 ----- 2.001 ----- -0.539 RESID 171 (P): ----- 0.233 ----- ----- ----- ----- RESID 172 (I): -1.572 0.731 ----- ----- ----- -0.394 RESID 173 (P): ----- -0.297 -0.376 1.638 0.121 ----- RESID 174 (D): -1.054 -0.459 -1.707 -1.036 -0.157 -0.900 RESID 175 (N): -4.723 -0.113 0.619 -1.362 -1.584 -0.670 RESID 176 (L): 6.331 -0.269 0.455 -0.914 -3.017 0.049 RESID 177 (T): -7.368 -0.515 0.925 -0.436 0.030 -0.464 RESID 178 (H): 2.460 -0.261 1.183 -0.832 -1.308 0.808 RESID 179 (V): 3.176 -0.593 -0.467 0.445 -0.358 0.523 RESID 180 (L): -2.041 -0.088 1.414 0.440 -0.694 0.280 RESID 181 (N): 0.595 -0.145 -1.707 -0.194 0.268 -0.735 RESID 182 (Y): 3.185 -0.035 -1.197 0.255 2.721 -0.049 RESID 183 (I): -5.132 1.056 1.607 1.474 -0.634 0.274 RESID 184 (K): -1.331 -0.785 0.423 -0.371 -0.327 -0.493 RESID 185 (L): -0.397 0.449 1.219 -0.480 0.322 -0.221 RESID 186 (L): 1.406 -0.410 -5.689 -0.305 0.101 0.215 RESID 187 (F): -5.378 0.164 0.705 -5.889 -3.799 0.369 RESID 188 (S): -0.740 -0.149 0.124 0.651 0.633 -0.498 RESID 189 (R): 0.154 -0.117 -3.008 0.672 -0.074 -0.120 RESID 190 (E): -0.884 -0.190 -0.808 -0.795 -0.111 0.051 RESID 191 (S): -2.226 -0.425 -0.576 -1.043 ----- -0.135 RESID 192 (F): 3.560 -0.903 -0.729 1.637 1.594 -0.778 RESID 193 (K): -1.151 -0.182 0.062 0.291 -0.085 -0.107 RESID 194 (K): -3.452 -0.197 -1.058 -0.591 0.984 0.404 RESID 195 (T): -3.091 -0.244 -2.888 -1.051 0.382 -0.705 RESID 196 (R): -1.126 -0.501 -1.351 -0.979 -1.007 -0.593 RESID 197 (A): -0.256 -0.679 0.093 -2.043 -1.137 0.076 RESID 198 (A): 2.751 -0.359 0.396 0.499 -1.462 0.322 RESID 199 (E): 0.607 0.323 -0.216 2.228 -1.169 0.864 RESID 200 (E): -3.975 -0.053 -0.134 -0.128 -1.027 0.452 RESID 201 (H): 5.606 0.112 1.870 -0.194 0.075 -0.220 RESID 202 (V): 5.301 -0.034 ----- 0.413 -0.283 0.349 RESID 203 (I): -2.001 0.935 1.116 1.263 -4.860 -0.074 RESID 204 (A): -0.849 0.022 1.835 1.479 0.510 0.189 RESID 205 (G): -2.542 ----- 0.792 0.162 ----- 0.004 RESID 206 (W): -0.121 -0.139 ----- 3.289 ----- -0.012 RESID 208 (P): ----- ----- -0.481 0.802 1.305 ----- RESID 209 (K): -1.156 0.444 ----- ----- ----- 0.039 RESID 210 (V): ----- -0.056 3.596 ----- ----- ----- RESID 211 (N): -0.359 ----- -0.603 -2.242 0.356 0.082 DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 188 Average Difference: 0.376 +/- 3.554 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 212 Average Difference: 0.057 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 1.417 ppm Count: 185 Average Difference: 0.101 +/- 1.418 ppm DATA CS_STAT_INFO CA RMS: 1.606 ppm Count: 195 Average Difference: 0.033 +/- 1.609 ppm DATA CS_STAT_INFO CB RMS: 2.987 ppm Count: 159 Average Difference: 0.322 +/- 2.979 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 188 Average Difference: -0.075 +/- 0.638 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.077 -0.229 RESID 2 (A): C 173.222 173.222 176.469 -3.247 RESID 2 (A): CA 51.367 51.367 54.254 -2.887 RESID 2 (A): CB 17.444 17.444 18.039 -0.595 RESID 3 (L): N 122.319 122.319 116.015 6.304 RESID 3 (L): HA 4.444 4.444 4.516 -0.072 RESID 3 (L): C 175.857 175.857 177.372 -1.515 RESID 3 (L): CA 55.803 55.803 55.852 -0.049 RESID 3 (L): CB 42.463 42.463 43.197 -0.734 RESID 3 (L): H 8.213 8.213 8.152 0.061 RESID 4 (E): N 122.191 122.191 117.575 4.616 RESID 4 (E): HA 5.388 5.388 4.441 0.947 RESID 4 (E): C 174.434 174.434 176.447 -2.013 RESID 4 (E): CA 54.926 54.926 56.948 -2.022 RESID 4 (E): CB 33.875 33.875 30.051 3.824 RESID 4 (E): H 7.559 7.559 8.391 -0.832 RESID 5 (I): N 118.743 118.743 122.146 -3.403 RESID 5 (I): HA 5.698 5.698 4.197 1.501 RESID 5 (I): C 173.632 173.632 174.938 -1.306 RESID 5 (I): CA 57.956 57.956 60.713 -2.757 RESID 5 (I): CB 42.474 42.474 37.873 4.601 RESID 5 (I): H 8.926 8.926 7.791 1.135 RESID 6 (C): N 124.294 124.294 127.580 -3.286 RESID 6 (C): HA 5.635 5.635 5.240 0.395 RESID 6 (C): C 174.149 174.149 173.591 0.558 RESID 6 (C): CA 57.738 57.738 57.852 -0.115 RESID 6 (C): CB 29.415 29.415 29.584 -0.168 RESID 6 (C): H 9.212 9.212 8.310 0.902 RESID 7 (V): N 112.896 112.896 118.752 -5.856 RESID 7 (V): HA 5.021 5.021 4.599 0.422 RESID 7 (V): C 172.892 172.892 173.881 -0.989 RESID 7 (V): CA 58.150 58.150 58.951 -0.801 RESID 7 (V): CB 35.177 35.177 35.754 -0.577 RESID 7 (V): H 8.603 8.603 8.754 -0.151 RESID 8 (K): N 122.147 122.147 123.213 -1.066 RESID 8 (K): HA 4.180 4.180 4.286 -0.106 RESID 8 (K): C 176.317 176.317 176.309 0.008 RESID 8 (K): CA 57.123 57.123 57.193 -0.070 RESID 8 (K): CB 33.884 33.884 32.857 1.027 RESID 8 (K): H 7.056 7.056 8.653 -1.597 RESID 9 (A): N 131.173 131.173 128.547 2.626 RESID 9 (A): HA 4.375 4.375 4.736 -0.361 RESID 9 (A): C 176.185 176.185 177.034 -0.849 RESID 9 (A): CA 50.563 50.563 50.602 -0.039 RESID 9 (A): CB 19.909 19.909 20.223 -0.314 RESID 9 (A): H 8.522 8.522 8.412 0.110 RESID 10 (A): N 123.972 123.972 122.996 0.976 RESID 10 (A): HA 3.816 3.816 4.246 -0.430 RESID 10 (A): C 175.228 175.228 177.216 -1.988 RESID 10 (A): CA 52.434 52.434 51.635 0.799 RESID 10 (A): CB 16.315 16.315 19.176 -2.861 RESID 10 (A): H 8.300 8.300 8.028 0.272 RESID 11 (V): N 126.998 126.998 123.621 3.377 RESID 11 (V): HA 4.015 4.015 3.820 0.195 RESID 11 (V): C 176.595 176.595 177.945 -1.350 RESID 11 (V): CA 65.137 65.137 64.082 1.055 RESID 11 (V): CB 30.902 30.902 31.505 -0.603 RESID 11 (V): H 8.891 8.891 8.459 0.432 RESID 12 (G): N 115.319 115.319 117.247 -1.928 RESID 12 (G): C 173.856 173.856 173.750 0.106 RESID 12 (G): CA 44.932 44.932 45.718 -0.786 RESID 12 (G): H 8.724 8.724 9.008 -0.284 RESID 13 (A): N 122.777 122.777 124.689 -1.912 RESID 13 (A): HA 4.606 4.606 4.688 -0.082 RESID 13 (A): CA 50.275 50.275 49.222 1.053 RESID 13 (A): H 7.484 7.484 7.594 -0.110 RESID 14 (P): HA 4.210 4.210 4.395 -0.185 RESID 14 (P): C 175.142 175.142 175.567 -0.425 RESID 14 (P): CA 64.241 64.241 63.089 1.152 RESID 14 (P): CB 32.002 32.002 29.715 2.287 RESID 15 (N): N 113.015 113.015 118.201 -5.186 RESID 15 (N): HA 4.669 4.669 4.736 -0.067 RESID 15 (N): C 173.734 173.734 174.287 -0.553 RESID 15 (N): CA 52.463 52.463 53.345 -0.882 RESID 15 (N): CB 38.029 38.029 41.436 -3.407 RESID 15 (N): H 8.118 8.118 8.422 -0.304 RESID 16 (I): N 123.096 123.096 121.013 2.083 RESID 16 (I): HA 4.120 4.120 4.511 -0.391 RESID 16 (I): C 173.791 173.791 174.283 -0.492 RESID 16 (I): CA 59.097 59.097 59.891 -0.794 RESID 16 (I): CB 39.026 39.026 41.422 -2.396 RESID 16 (I): H 8.103 8.103 7.440 0.663 RESID 17 (L): N 127.361 127.361 121.955 5.406 RESID 17 (L): HA 3.671 3.671 4.625 -0.954 RESID 17 (L): C 174.960 174.960 175.915 -0.955 RESID 17 (L): CA 57.165 57.165 54.870 2.295 RESID 17 (L): CB 42.017 42.017 42.156 -0.139 RESID 17 (L): H 8.164 8.164 8.303 -0.139 RESID 18 (G): N 111.499 111.499 106.487 5.012 RESID 18 (G): C 171.844 171.844 173.042 -1.198 RESID 18 (G): CA 44.740 44.740 43.327 1.413 RESID 18 (G): H 7.777 7.777 8.187 -0.410 RESID 19 (D): N 111.392 111.392 121.130 -9.738 RESID 19 (D): HA 4.434 4.434 4.899 -0.465 RESID 19 (D): C 175.221 175.221 176.089 -0.868 RESID 19 (D): CA 53.177 53.177 53.849 -0.672 RESID 19 (D): CB 43.313 43.313 40.313 3.000 RESID 19 (D): H 8.337 8.337 8.580 -0.243 RESID 20 (C): N 125.162 125.162 124.425 0.737 RESID 20 (C): HA 4.515 4.515 5.008 -0.493 RESID 20 (C): CA 58.197 58.197 56.354 1.843 RESID 20 (C): H 7.851 7.851 7.955 -0.104 RESID 21 (P): HA 4.025 4.025 4.296 -0.271 RESID 21 (P): C 178.610 178.610 177.807 0.803 RESID 21 (P): CA 64.429 64.429 65.354 -0.925 RESID 21 (P): CB 31.806 31.806 31.665 0.141 RESID 22 (F): N 130.369 130.369 115.005 15.364 RESID 22 (F): HA 4.170 4.170 4.384 -0.214 RESID 22 (F): C 178.858 178.858 177.932 0.926 RESID 22 (F): CA 61.118 61.118 60.291 0.827 RESID 22 (F): CB 37.816 37.816 37.198 0.618 RESID 22 (F): H 9.171 9.171 7.182 1.989 RESID 23 (C): N 126.329 126.329 119.978 6.351 RESID 23 (C): HA 5.487 5.487 4.085 1.402 RESID 23 (C): C 177.495 177.495 176.678 0.817 RESID 23 (C): CA 64.160 64.160 63.427 0.733 RESID 23 (C): CB 29.302 29.302 26.495 2.807 RESID 23 (C): H 10.200 10.200 8.025 2.175 RESID 24 (Q): N 119.585 119.585 119.008 0.577 RESID 24 (Q): HA 4.694 4.694 4.084 0.610 RESID 24 (Q): C 180.149 180.149 178.964 1.185 RESID 24 (Q): CA 59.793 59.793 58.831 0.962 RESID 24 (Q): H 8.490 8.490 8.199 0.291 RESID 25 (R): N 118.568 118.568 120.253 -1.685 RESID 25 (R): HA 4.289 4.289 4.246 0.043 RESID 25 (R): C 176.331 176.331 179.067 -2.736 RESID 25 (R): H 7.476 7.476 7.885 -0.409 RESID 26 (V): N 118.806 118.806 119.748 -0.942 RESID 26 (V): HA 3.658 3.658 3.731 -0.073 RESID 26 (V): C 176.818 176.818 178.227 -1.409 RESID 26 (V): H 7.165 7.165 7.628 -0.463 RESID 27 (L): N 119.846 119.846 120.469 -0.623 RESID 27 (L): HA 3.688 3.688 3.841 -0.153 RESID 27 (L): C 178.651 178.651 179.131 -0.480 RESID 27 (L): H 8.147 8.147 7.778 0.369 RESID 28 (L): N 117.145 117.145 120.397 -3.252 RESID 28 (L): HA 3.681 3.681 4.144 -0.463 RESID 28 (L): C 178.526 178.526 178.479 0.047 RESID 28 (L): H 9.178 9.178 8.059 1.119 RESID 29 (S): N 114.735 114.735 115.295 -0.560 RESID 29 (S): HA 3.757 3.757 4.109 -0.352 RESID 29 (S): C 174.586 174.586 176.951 -2.365 RESID 29 (S): H 7.258 7.258 7.579 -0.321 RESID 30 (L): N 120.722 120.722 123.511 -2.789 RESID 30 (L): HA 3.102 3.102 4.097 -0.995 RESID 30 (L): C 179.040 179.040 178.941 0.099 RESID 30 (L): H 7.821 7.821 7.767 0.054 RESID 31 (E): N 115.934 115.934 118.543 -2.609 RESID 31 (E): HA 4.937 4.937 4.085 0.852 RESID 31 (E): C 181.549 181.549 178.814 2.735 RESID 31 (E): CA 58.679 58.679 59.332 -0.653 RESID 31 (E): CB 29.437 29.437 29.498 -0.061 RESID 31 (E): H 8.321 8.321 8.142 0.179 RESID 32 (E): N 118.896 118.896 118.977 -0.081 RESID 32 (E): HA 3.933 3.933 4.065 -0.132 RESID 32 (E): C 178.135 178.135 178.136 -0.001 RESID 32 (E): CA 58.963 58.963 58.195 0.768 RESID 32 (E): CB 28.669 28.669 29.624 -0.955 RESID 32 (E): H 8.709 8.709 7.823 0.886 RESID 33 (K): N 114.721 114.721 116.953 -2.232 RESID 33 (K): HA 4.072 4.072 4.323 -0.251 RESID 33 (K): C 174.459 174.459 175.986 -1.527 RESID 33 (K): CA 56.231 56.231 56.178 0.053 RESID 33 (K): CB 33.877 33.877 32.788 1.089 RESID 33 (K): H 7.491 7.491 7.638 -0.147 RESID 34 (K): N 116.758 116.758 115.001 1.757 RESID 34 (K): HA 3.776 3.776 4.077 -0.301 RESID 34 (K): C 175.711 175.711 176.583 -0.872 RESID 34 (K): CA 56.894 56.894 57.200 -0.306 RESID 34 (K): CB 28.836 28.836 29.585 -0.749 RESID 34 (K): H 7.663 7.663 7.566 0.097 RESID 35 (I): N 122.098 122.098 116.046 6.052 RESID 35 (I): HA 4.304 4.304 4.470 -0.166 RESID 35 (I): CA 58.622 58.622 58.561 0.061 RESID 35 (I): H 8.080 8.080 7.546 0.534 RESID 36 (P): HA 3.630 3.630 4.421 -0.791 RESID 36 (P): C 176.140 176.140 175.248 0.892 RESID 36 (P): CA 62.719 62.719 62.636 0.083 RESID 36 (P): CB 32.369 32.369 32.217 0.152 RESID 37 (Y): N 116.131 116.131 112.408 3.723 RESID 37 (Y): HA 5.330 5.330 4.819 0.511 RESID 37 (Y): C 173.387 173.387 174.298 -0.911 RESID 37 (Y): CA 55.470 55.470 55.810 -0.340 RESID 37 (Y): CB 41.591 41.591 40.139 1.452 RESID 37 (Y): H 7.800 7.800 7.900 -0.100 RESID 38 (K): N 121.946 121.946 120.966 0.980 RESID 38 (K): HA 4.431 4.431 4.351 0.080 RESID 38 (K): C 174.738 174.738 175.562 -0.824 RESID 38 (K): CA 54.361 54.361 56.104 -1.743 RESID 38 (K): CB 34.923 34.923 33.437 1.486 RESID 38 (K): H 8.503 8.503 8.835 -0.332 RESID 39 (S): N 120.077 120.077 116.036 4.041 RESID 39 (S): HA 5.385 5.385 5.039 0.346 RESID 39 (S): C 173.918 173.918 173.496 0.422 RESID 39 (S): CA 56.397 56.397 57.026 -0.629 RESID 39 (S): H 8.582 8.582 8.326 0.256 RESID 40 (H): N 122.433 122.433 127.149 -4.716 RESID 40 (H): HA 4.869 4.869 4.869 0.000 RESID 40 (H): C 177.411 177.411 173.809 3.602 RESID 40 (H): CA 54.135 54.135 54.684 -0.549 RESID 40 (H): CB 31.834 31.834 31.241 0.592 RESID 40 (H): H 9.181 9.181 8.526 0.655 RESID 41 (L): N 124.941 124.941 125.920 -0.979 RESID 41 (L): HA 4.212 4.212 4.652 -0.440 RESID 41 (L): C 176.019 176.019 176.636 -0.617 RESID 41 (L): CA 54.091 54.091 54.727 -0.636 RESID 41 (L): CB 41.484 41.484 42.802 -1.318 RESID 41 (L): H 8.962 8.962 8.738 0.224 RESID 42 (I): N 125.196 125.196 123.284 1.912 RESID 42 (I): HA 3.872 3.872 4.193 -0.321 RESID 42 (I): C 174.635 174.635 174.807 -0.172 RESID 42 (I): CA 57.216 57.216 58.525 -1.309 RESID 42 (I): CB 39.117 39.117 38.121 0.996 RESID 42 (I): H 9.004 9.004 8.577 0.427 RESID 43 (N): N 127.683 127.683 127.121 0.562 RESID 43 (N): HA 4.656 4.656 4.636 0.020 RESID 43 (N): C 176.253 176.253 175.738 0.515 RESID 43 (N): CA 50.962 50.962 52.091 -1.129 RESID 43 (N): CB 36.858 36.858 37.429 -0.571 RESID 43 (N): H 8.886 8.886 8.980 -0.094 RESID 44 (L): N 125.852 125.852 121.476 4.376 RESID 44 (L): HA 3.699 3.699 3.983 -0.284 RESID 44 (L): C 177.784 177.784 176.720 1.064 RESID 44 (L): CA 56.673 56.673 55.497 1.176 RESID 44 (L): CB 40.064 40.064 39.864 0.200 RESID 44 (L): H 8.334 8.334 8.210 0.124 RESID 45 (G): N 105.251 105.251 103.624 1.627 RESID 45 (G): C 173.363 173.363 174.133 -0.770 RESID 45 (G): CA 45.032 45.032 44.780 0.252 RESID 45 (G): H 8.057 8.057 8.188 -0.131 RESID 46 (D): N 122.673 122.673 122.906 -0.233 RESID 46 (D): HA 4.514 4.514 4.545 -0.031 RESID 46 (D): C 173.785 173.785 174.854 -1.069 RESID 46 (D): CA 52.786 52.786 54.521 -1.735 RESID 46 (D): CB 39.985 39.985 41.309 -1.324 RESID 46 (D): H 7.352 7.352 7.836 -0.484 RESID 47 (K): N 123.186 123.186 125.215 -2.029 RESID 47 (K): HA 3.955 3.955 4.755 -0.800 RESID 47 (K): CA 55.241 55.241 53.381 1.860 RESID 47 (K): H 8.417 8.417 8.066 0.351 RESID 48 (P): HA 4.450 4.450 4.565 -0.115 RESID 48 (P): C 177.591 177.591 177.367 0.224 RESID 48 (P): CA 61.590 61.590 62.395 -0.805 RESID 48 (P): CB 32.544 32.544 33.106 -0.562 RESID 49 (Q): N 123.601 123.601 119.754 3.847 RESID 49 (Q): HA 3.692 3.692 4.085 -0.393 RESID 49 (Q): C 178.311 178.311 178.165 0.146 RESID 49 (Q): CA 59.294 59.294 59.400 -0.106 RESID 49 (Q): CB 27.497 27.497 28.230 -0.733 RESID 49 (Q): H 8.874 8.874 8.868 0.006 RESID 50 (W): N 114.994 114.994 119.752 -4.758 RESID 50 (W): HA 4.132 4.132 4.388 -0.256 RESID 50 (W): CA 58.508 58.508 60.343 -1.835 RESID 50 (W): CB 26.997 26.997 28.903 -1.906 RESID 50 (W): H 7.970 7.970 8.427 -0.457 RESID 51 (F): N 122.480 122.480 116.826 5.654 RESID 51 (F): HA 3.400 3.400 3.909 -0.509 RESID 51 (F): C 175.345 175.345 176.745 -1.400 RESID 51 (F): CA 59.355 59.355 59.671 -0.316 RESID 51 (F): CB 38.476 38.476 39.338 -0.862 RESID 51 (F): H 5.898 5.898 7.754 -1.856 RESID 52 (L): N 120.486 120.486 121.626 -1.140 RESID 52 (L): HA 3.506 3.506 3.855 -0.349 RESID 52 (L): C 178.694 178.694 177.542 1.152 RESID 52 (L): CA 55.953 55.953 57.223 -1.270 RESID 52 (L): CB 40.775 40.775 41.887 -1.112 RESID 52 (L): H 7.023 7.023 7.732 -0.709 RESID 53 (E): N 115.068 115.068 115.914 -0.846 RESID 53 (E): HA 3.744 3.744 3.971 -0.227 RESID 53 (E): C 177.190 177.190 177.547 -0.357 RESID 53 (E): CA 58.228 58.228 58.432 -0.204 RESID 53 (E): CB 29.441 29.441 29.654 -0.213 RESID 53 (E): H 7.178 7.178 7.787 -0.609 RESID 54 (I): N 115.822 115.822 117.757 -1.935 RESID 54 (I): HA 3.991 3.991 2.870 1.121 RESID 54 (I): C 176.523 176.523 175.329 1.194 RESID 54 (I): CA 55.349 55.349 61.512 -6.163 RESID 54 (I): CB 41.426 41.426 38.793 2.633 RESID 54 (I): H 6.613 6.613 6.742 -0.129 RESID 55 (S): N 113.054 113.054 113.943 -0.889 RESID 55 (S): HA 4.421 4.421 4.073 0.348 RESID 55 (S): CA 53.131 53.131 54.760 -1.629 RESID 55 (S): H 7.349 7.349 6.971 0.378 RESID 56 (P): HA 4.253 4.253 4.213 0.040 RESID 56 (P): C 178.505 178.505 177.272 1.233 RESID 56 (P): CA 64.897 64.897 64.378 0.519 RESID 56 (P): CB 32.053 32.053 31.891 0.162 RESID 57 (E): N 114.958 114.958 115.665 -0.707 RESID 57 (E): HA 4.143 4.143 4.309 -0.166 RESID 57 (E): C 177.257 177.257 176.867 0.390 RESID 57 (E): CA 56.067 56.067 55.835 0.232 RESID 57 (E): CB 29.651 29.651 29.615 0.036 RESID 57 (E): H 8.398 8.398 8.052 0.346 RESID 58 (G): N 109.464 109.464 107.305 2.159 RESID 58 (G): C 173.105 173.105 174.629 -1.524 RESID 58 (G): CA 46.463 46.463 46.188 0.275 RESID 58 (G): H 8.425 8.425 7.763 0.662 RESID 59 (K): N 117.040 117.040 117.605 -0.565 RESID 59 (K): HA 4.298 4.298 4.682 -0.384 RESID 59 (K): C 175.997 175.997 175.049 0.948 RESID 59 (K): CA 56.030 56.030 55.644 0.386 RESID 59 (K): CB 34.302 34.302 33.751 0.551 RESID 59 (K): H 6.747 6.747 7.590 -0.843 RESID 60 (V): N 109.975 109.975 122.336 -12.361 RESID 60 (V): HA 4.318 4.318 4.730 -0.412 RESID 60 (V): CA 58.159 58.159 58.553 -0.395 RESID 60 (V): H 7.883 7.883 7.838 0.045 RESID 61 (P): HA 5.202 5.202 4.776 0.426 RESID 61 (P): C 175.919 175.919 176.207 -0.288 RESID 61 (P): CA 61.583 61.583 63.483 -1.900 RESID 62 (V): N 113.035 113.035 113.061 -0.026 RESID 62 (V): HA 3.963 3.963 4.718 -0.755 RESID 62 (V): C 174.919 174.919 174.440 0.479 RESID 62 (V): CA 60.500 60.500 58.959 1.542 RESID 62 (V): CB 35.179 35.179 35.809 -0.630 RESID 62 (V): H 7.569 7.569 8.072 -0.503 RESID 63 (V): N 124.000 124.000 113.138 10.862 RESID 63 (V): HA 5.307 5.307 5.008 0.299 RESID 63 (V): C 172.715 172.715 174.725 -2.010 RESID 63 (V): CA 59.545 59.545 59.529 0.015 RESID 63 (V): CB 35.907 35.907 34.657 1.250 RESID 63 (V): H 9.122 9.122 8.541 0.581 RESID 64 (K): N 130.388 130.388 125.726 4.662 RESID 64 (K): HA 4.067 4.067 4.941 -0.874 RESID 64 (K): C 174.781 174.781 175.784 -1.003 RESID 64 (K): CA 54.922 54.922 54.739 0.183 RESID 64 (K): CB 30.886 30.886 33.330 -2.444 RESID 64 (K): H 8.208 8.208 8.222 -0.014 RESID 65 (I): N 128.922 128.922 122.322 6.600 RESID 65 (I): HA 4.019 4.019 3.952 0.067 RESID 65 (I): C 174.635 174.635 175.920 -1.285 RESID 65 (I): CA 59.785 59.785 63.249 -3.465 RESID 65 (I): CB 35.970 35.970 38.172 -2.201 RESID 65 (I): H 8.626 8.626 8.223 0.403 RESID 66 (D): N 127.369 127.369 125.126 2.243 RESID 66 (D): C 174.467 174.467 175.845 -1.378 RESID 66 (D): CA 56.148 56.148 55.747 0.401 RESID 66 (D): CB 38.893 38.893 38.917 -0.024 RESID 66 (D): H 8.866 8.866 9.007 -0.141 RESID 67 (D): N 113.944 113.944 113.745 0.199 RESID 67 (D): HA 4.070 4.070 4.300 -0.230 RESID 67 (D): C 174.427 174.427 174.917 -0.490 RESID 67 (D): CA 55.156 55.156 56.071 -0.915 RESID 67 (D): CB 40.421 40.421 40.727 -0.306 RESID 67 (D): H 8.434 8.434 8.201 0.233 RESID 68 (K): N 119.956 119.956 120.139 -0.183 RESID 68 (K): HA 4.572 4.572 4.646 -0.074 RESID 68 (K): C 174.040 174.040 176.369 -2.329 RESID 68 (K): CA 54.676 54.676 54.639 0.037 RESID 68 (K): CB 35.489 35.489 33.235 2.254 RESID 68 (K): H 7.577 7.577 7.684 -0.107 RESID 69 (W): N 122.853 122.853 125.559 -2.706 RESID 69 (W): HA 4.854 4.854 5.216 -0.362 RESID 69 (W): C 176.556 176.556 175.269 1.287 RESID 69 (W): CA 56.882 56.882 55.748 1.134 RESID 69 (W): CB 28.888 28.888 29.727 -0.839 RESID 69 (W): H 8.687 8.687 8.554 0.133 RESID 70 (V): N 127.990 127.990 122.882 5.108 RESID 70 (V): HA 4.129 4.129 4.376 -0.247 RESID 70 (V): C 173.745 173.745 174.691 -0.946 RESID 70 (V): CA 62.587 62.587 61.281 1.306 RESID 70 (V): CB 34.259 34.259 35.113 -0.854 RESID 70 (V): H 9.547 9.547 8.607 0.940 RESID 71 (A): N 129.558 129.558 126.330 3.228 RESID 71 (A): HA 4.967 4.967 4.605 0.362 RESID 71 (A): C 176.223 176.223 175.541 0.682 RESID 71 (A): CA 50.761 50.761 51.992 -1.231 RESID 71 (A): CB 21.705 21.705 19.429 2.276 RESID 71 (A): H 8.255 8.255 8.568 -0.313 RESID 72 (D): N 111.587 111.587 119.859 -8.272 RESID 72 (D): HA 4.074 4.074 4.691 -0.617 RESID 72 (D): C 177.047 177.047 176.492 0.555 RESID 72 (D): CA 56.238 56.238 52.778 3.460 RESID 72 (D): CB 40.919 40.919 43.219 -2.300 RESID 72 (D): H 7.976 7.976 8.106 -0.130 RESID 73 (S): N 121.884 121.884 118.887 2.997 RESID 73 (S): HA 4.703 4.703 4.250 0.453 RESID 73 (S): C 174.737 174.737 176.291 -1.554 RESID 73 (S): CA 63.512 63.512 60.832 2.680 RESID 73 (S): CB 29.925 29.925 63.516 -33.591 RESID 73 (S): H 9.236 9.236 8.637 0.599 RESID 74 (D): N 120.812 120.812 121.752 -0.940 RESID 74 (D): HA 4.228 4.228 4.566 -0.338 RESID 74 (D): C 178.633 178.633 177.936 0.697 RESID 74 (D): CA 57.903 57.903 56.983 0.920 RESID 74 (D): CB 40.768 40.768 41.163 -0.395 RESID 74 (D): H 8.115 8.115 8.239 -0.124 RESID 75 (V): N 122.478 122.478 115.155 7.323 RESID 75 (V): HA 3.542 3.542 4.052 -0.510 RESID 75 (V): C 179.590 179.590 177.233 2.357 RESID 75 (V): CA 65.454 65.454 64.470 0.984 RESID 75 (V): CB 29.243 29.243 31.649 -2.406 RESID 75 (V): H 7.368 7.368 7.317 0.051 RESID 76 (I): N 118.682 118.682 120.544 -1.862 RESID 76 (I): HA 3.090 3.090 3.795 -0.705 RESID 76 (I): C 177.629 177.629 177.147 0.482 RESID 76 (I): CA 65.986 65.986 64.957 1.030 RESID 76 (I): CB 38.893 38.893 37.864 1.029 RESID 76 (I): H 8.717 8.717 7.720 0.997 RESID 77 (V): N 112.358 112.358 116.876 -4.518 RESID 77 (V): HA 3.644 3.644 3.731 -0.086 RESID 77 (V): C 178.463 178.463 176.968 1.495 RESID 77 (V): CA 66.791 66.791 65.030 1.761 RESID 77 (V): CB 30.486 30.486 32.053 -1.567 RESID 77 (V): H 7.923 7.923 7.140 0.783 RESID 78 (G): N 108.147 108.147 106.044 2.103 RESID 78 (G): C 176.557 176.557 175.710 0.847 RESID 78 (G): CA 46.996 46.996 46.144 0.852 RESID 78 (G): H 7.373 7.373 7.351 0.022 RESID 79 (I): N 124.258 124.258 124.357 -0.099 RESID 79 (I): HA 3.789 3.789 3.720 0.069 RESID 79 (I): C 178.569 178.569 177.582 0.987 RESID 79 (I): CA 64.946 64.946 64.421 0.525 RESID 79 (I): H 7.900 7.900 7.405 0.495 RESID 80 (L): N 117.638 117.638 120.752 -3.114 RESID 80 (L): HA 3.721 3.721 3.957 -0.236 RESID 80 (L): C 178.708 178.708 178.296 0.412 RESID 80 (L): CA 57.887 57.887 59.136 -1.249 RESID 80 (L): CB 41.708 41.708 41.481 0.227 RESID 80 (L): H 8.332 8.332 7.859 0.473 RESID 81 (E): N 117.844 117.844 117.451 0.393 RESID 81 (E): HA 3.630 3.630 4.052 -0.422 RESID 81 (E): C 177.263 177.263 179.030 -1.767 RESID 81 (E): CA 58.441 58.441 58.743 -0.302 RESID 81 (E): CB 29.607 29.607 28.968 0.639 RESID 81 (E): H 7.444 7.444 7.935 -0.491 RESID 82 (E): N 117.032 117.032 119.661 -2.629 RESID 82 (E): HA 3.860 3.860 4.048 -0.188 RESID 82 (E): C 178.850 178.850 178.096 0.754 RESID 82 (E): CA 58.686 58.686 59.077 -0.391 RESID 82 (E): CB 29.866 29.866 29.774 0.092 RESID 82 (E): H 7.352 7.352 7.758 -0.406 RESID 83 (K): N 115.040 115.040 115.285 -0.245 RESID 83 (K): HA 4.012 4.012 4.366 -0.354 RESID 83 (K): C 176.701 176.701 176.953 -0.252 RESID 83 (K): CA 57.068 57.068 54.900 2.168 RESID 83 (K): CB 33.157 33.157 32.623 0.534 RESID 83 (K): H 8.178 8.178 7.647 0.531 RESID 84 (N): N 115.812 115.812 121.898 -6.086 RESID 84 (N): HA 5.094 5.094 4.738 0.356 RESID 84 (N): CA 50.993 50.993 51.418 -0.425 RESID 84 (N): H 7.568 7.568 7.909 -0.341 RESID 85 (P): HA 4.522 4.522 4.449 0.073 RESID 88 (P): HA 4.404 4.404 4.693 -0.289 RESID 88 (P): C 177.373 177.373 176.084 1.289 RESID 88 (P): CA 63.203 63.203 62.618 0.585 RESID 88 (P): CB 32.108 32.108 32.855 -0.747 RESID 89 (L): N 122.635 122.635 122.001 0.634 RESID 89 (L): HA 4.527 4.527 4.563 -0.036 RESID 89 (L): C 175.965 175.965 176.336 -0.371 RESID 89 (L): CA 53.265 53.265 54.096 -0.831 RESID 89 (L): CB 44.294 44.294 42.022 2.272 RESID 89 (L): H 9.718 9.718 8.239 1.479 RESID 90 (A): N 122.752 122.752 123.238 -0.486 RESID 90 (A): HA 4.026 4.026 4.367 -0.341 RESID 90 (A): C 177.874 177.874 177.126 0.748 RESID 90 (A): CA 53.715 53.715 52.086 1.629 RESID 90 (A): CB 18.560 18.560 17.508 1.052 RESID 90 (A): H 7.170 7.170 8.152 -0.983 RESID 91 (T): N 122.865 122.865 119.732 3.133 RESID 91 (T): HA 4.369 4.369 4.586 -0.217 RESID 91 (T): CA 61.192 61.192 59.051 2.141 RESID 91 (T): H 8.714 8.714 7.760 0.954 RESID 92 (P): HA 5.148 5.148 4.814 0.334 RESID 93 (P): HA 4.065 4.065 4.510 -0.445 RESID 93 (P): C 178.504 178.504 178.055 0.449 RESID 93 (P): CA 65.229 65.229 62.331 2.898 RESID 93 (P): CB 31.823 31.823 32.465 -0.642 RESID 94 (E): N 117.719 117.719 118.812 -1.093 RESID 94 (E): HA 3.924 3.924 3.925 -0.001 RESID 94 (E): C 177.340 177.340 178.725 -1.385 RESID 94 (E): CA 58.483 58.483 59.096 -0.613 RESID 94 (E): CB 27.860 27.860 28.982 -1.122 RESID 94 (E): H 9.612 9.612 8.417 1.195 RESID 95 (F): N 117.543 117.543 117.183 0.360 RESID 95 (F): HA 4.948 4.948 4.114 0.834 RESID 95 (F): C 175.509 175.509 177.578 -2.069 RESID 95 (F): CA 54.683 54.683 60.260 -5.577 RESID 95 (F): CB 40.003 40.003 37.890 2.113 RESID 95 (F): H 7.890 7.890 7.622 0.268 RESID 96 (A): N 119.931 119.931 121.019 -1.088 RESID 96 (A): HA 3.799 3.799 4.182 -0.383 RESID 96 (A): C 178.386 178.386 178.954 -0.568 RESID 96 (A): CA 55.419 55.419 54.527 0.892 RESID 96 (A): CB 18.822 18.822 18.862 -0.040 RESID 96 (A): H 7.194 7.194 7.741 -0.547 RESID 97 (S): N 109.667 109.667 115.552 -5.885 RESID 97 (S): HA 4.510 4.510 4.271 0.239 RESID 97 (S): C 175.082 175.082 176.748 -1.666 RESID 97 (S): CA 57.679 57.679 61.223 -3.544 RESID 97 (S): CB 63.729 63.729 62.419 1.310 RESID 97 (S): H 8.379 8.379 7.554 0.825 RESID 98 (V): N 126.440 126.440 123.483 2.957 RESID 98 (V): HA 3.441 3.441 3.708 -0.267 RESID 98 (V): C 176.681 176.681 178.278 -1.597 RESID 98 (V): CA 64.899 64.899 66.383 -1.484 RESID 98 (V): CB 30.148 30.148 31.393 -1.245 RESID 98 (V): H 7.190 7.190 8.083 -0.893 RESID 99 (G): N 113.063 113.063 107.124 5.939 RESID 99 (G): C 177.175 177.175 175.862 1.313 RESID 99 (G): CA 45.430 45.430 47.633 -2.203 RESID 99 (G): H 8.628 8.628 8.287 0.341 RESID 100 (S): N 116.309 116.309 116.723 -0.414 RESID 100 (S): HA 3.964 3.964 4.304 -0.340 RESID 100 (S): C 176.123 176.123 176.012 0.111 RESID 100 (S): CA 61.835 61.835 61.221 0.614 RESID 100 (S): CB 63.268 63.268 62.739 0.529 RESID 100 (S): H 7.899 7.899 8.088 -0.189 RESID 101 (K): N 119.823 119.823 120.389 -0.566 RESID 101 (K): HA 4.489 4.489 4.176 0.313 RESID 101 (K): C 178.306 178.306 178.243 0.063 RESID 101 (K): CA 55.992 55.992 58.841 -2.849 RESID 101 (K): CB 31.858 31.858 32.900 -1.042 RESID 101 (K): H 9.026 9.026 7.644 1.382 RESID 102 (I): N 123.208 123.208 119.894 3.314 RESID 102 (I): HA 4.196 4.196 3.984 0.212 RESID 102 (I): C 176.462 176.462 178.116 -1.654 RESID 102 (I): CA 66.851 66.851 62.067 4.784 RESID 102 (I): H 7.902 7.902 7.282 0.620 RESID 103 (F): N 119.708 119.708 120.777 -1.069 RESID 103 (F): CA 63.818 63.818 64.099 -0.281 RESID 103 (F): H 9.664 9.664 8.200 1.464 RESID 104 (P): HA 3.815 3.815 3.941 -0.126 RESID 104 (P): C 179.640 179.640 178.761 0.879 RESID 104 (P): CA 65.727 65.727 65.201 0.526 RESID 104 (P): CB 30.011 30.011 30.884 -0.873 RESID 105 (S): N 113.094 113.094 116.677 -3.583 RESID 105 (S): HA 4.097 4.097 3.670 0.427 RESID 105 (S): C 176.990 176.990 176.222 0.768 RESID 105 (S): CA 62.385 62.385 61.531 0.854 RESID 105 (S): H 7.191 7.191 7.410 -0.219 RESID 106 (F): N 128.207 128.207 119.904 8.303 RESID 106 (F): HA 4.336 4.336 4.308 0.028 RESID 106 (F): C 174.640 174.640 176.821 -2.181 RESID 106 (F): CA 59.637 59.637 59.787 -0.150 RESID 106 (F): CB 36.845 36.845 37.901 -1.056 RESID 106 (F): H 8.767 8.767 7.963 0.804 RESID 107 (V): N 122.668 122.668 120.943 1.725 RESID 107 (V): HA 1.926 1.926 3.250 -1.324 RESID 107 (V): C 177.013 177.013 177.501 -0.488 RESID 107 (V): CA 66.785 66.785 66.419 0.366 RESID 107 (V): CB 31.227 31.227 30.863 0.364 RESID 107 (V): H 7.656 7.656 6.966 0.690 RESID 108 (K): N 115.475 115.475 120.706 -5.231 RESID 108 (K): HA 3.670 3.670 3.903 -0.233 RESID 108 (K): C 179.042 179.042 178.951 0.091 RESID 108 (K): CA 59.396 59.396 59.130 0.266 RESID 108 (K): CB 32.539 32.539 31.950 0.589 RESID 108 (K): H 7.124 7.124 7.364 -0.240 RESID 109 (F): N 118.134 118.134 116.086 2.048 RESID 109 (F): HA 4.685 4.685 4.339 0.346 RESID 109 (F): C 177.169 177.169 177.287 -0.118 RESID 109 (F): CA 57.809 57.809 60.035 -2.226 RESID 109 (F): CB 39.427 39.427 38.234 1.193 RESID 109 (F): H 7.239 7.239 7.696 -0.457 RESID 110 (L): N 121.378 121.378 119.999 1.379 RESID 110 (L): HA 2.948 2.948 4.075 -1.127 RESID 110 (L): C 176.756 176.756 177.957 -1.201 RESID 110 (L): CA 57.958 57.958 57.465 0.493 RESID 110 (L): CB 40.379 40.379 42.309 -1.930 RESID 110 (L): H 8.673 8.673 7.860 0.813 RESID 111 (K): N 111.191 111.191 116.334 -5.143 RESID 111 (K): HA 3.684 3.684 4.055 -0.371 RESID 111 (K): C 175.985 175.985 177.375 -1.390 RESID 111 (K): CA 57.117 57.117 58.215 -1.099 RESID 111 (K): CB 33.039 33.039 32.605 0.434 RESID 111 (K): H 7.099 7.099 7.564 -0.465 RESID 112 (S): N 114.765 114.765 115.539 -0.774 RESID 112 (S): HA 4.018 4.018 4.394 -0.376 RESID 112 (S): C 176.588 176.588 173.979 2.609 RESID 112 (S): CA 58.864 58.864 58.607 0.257 RESID 112 (S): CB 62.564 62.564 63.522 -0.958 RESID 112 (S): H 6.943 6.943 7.951 -1.008 RESID 113 (K): N 128.239 128.239 123.507 4.732 RESID 113 (K): HA 4.578 4.578 4.648 -0.070 RESID 113 (K): C 175.235 175.235 176.262 -1.027 RESID 113 (K): CA 54.420 54.420 54.557 -0.137 RESID 113 (K): CB 32.703 32.703 31.804 0.899 RESID 113 (K): H 8.918 8.918 8.462 0.456 RESID 114 (D): N 120.988 120.988 122.802 -1.814 RESID 114 (D): HA 5.075 5.075 4.710 0.365 RESID 114 (D): CA 50.164 50.164 53.926 -3.762 RESID 114 (D): H 7.975 7.975 7.578 0.397 RESID 115 (P): HA 4.462 4.462 4.358 0.104 RESID 115 (P): C 177.103 177.103 175.674 1.429 RESID 115 (P): CA 63.487 63.487 63.226 0.261 RESID 115 (P): CB 32.451 32.451 31.078 1.373 RESID 116 (N): N 115.697 115.697 123.783 -8.086 RESID 116 (N): HA 4.930 4.930 4.811 0.119 RESID 116 (N): C 175.666 175.666 174.431 1.235 RESID 116 (N): CA 52.966 52.966 52.873 0.093 RESID 116 (N): CB 39.101 39.101 40.061 -0.960 RESID 116 (N): H 8.319 8.319 8.130 0.189 RESID 117 (D): N 118.852 118.852 124.731 -5.879 RESID 117 (D): HA 4.291 4.291 4.930 -0.639 RESID 117 (D): CA 54.398 54.398 55.380 -0.982 RESID 117 (D): H 7.623 7.623 8.032 -0.409 RESID 118 (G): N 108.732 108.732 108.520 0.212 RESID 118 (G): C 176.672 176.672 175.574 1.098 RESID 118 (G): CA 45.699 45.699 47.447 -1.748 RESID 118 (G): H 8.589 8.589 8.858 -0.269 RESID 119 (T): N 116.328 116.328 112.241 4.087 RESID 119 (T): HA 3.826 3.826 3.755 0.071 RESID 119 (T): C 179.237 179.237 175.644 3.593 RESID 119 (T): CA 65.725 65.725 64.894 0.831 RESID 119 (T): CB 69.060 69.060 68.633 0.427 RESID 119 (T): H 8.827 8.827 8.024 0.803 RESID 120 (E): N 127.137 127.137 121.093 6.044 RESID 120 (E): HA 2.222 2.222 3.451 -1.229 RESID 120 (E): C 177.416 177.416 178.242 -0.826 RESID 120 (E): CA 59.576 59.576 58.927 0.649 RESID 120 (E): H 8.719 8.719 8.197 0.522 RESID 121 (Q): N 117.420 117.420 118.555 -1.135 RESID 121 (Q): HA 4.233 4.233 3.987 0.246 RESID 121 (Q): C 178.081 178.081 177.985 0.096 RESID 121 (Q): CA 59.728 59.728 58.471 1.257 RESID 121 (Q): CB 27.025 27.025 28.511 -1.486 RESID 121 (Q): H 7.778 7.778 7.761 0.017 RESID 122 (A): N 121.070 121.070 123.395 -2.325 RESID 122 (A): HA 4.063 4.063 4.039 0.024 RESID 122 (A): C 180.410 180.410 179.295 1.115 RESID 122 (A): CA 55.013 55.013 54.895 0.118 RESID 122 (A): CB 18.039 18.039 18.152 -0.113 RESID 122 (A): H 7.773 7.773 7.569 0.204 RESID 123 (L): N 118.605 118.605 119.756 -1.151 RESID 123 (L): HA 4.067 4.067 4.142 -0.075 RESID 123 (L): C 178.651 178.651 178.213 0.438 RESID 123 (L): CA 57.624 57.624 57.216 0.408 RESID 123 (L): CB 40.392 40.392 41.409 -1.017 RESID 123 (L): H 7.185 7.185 7.347 -0.162 RESID 124 (L): N 120.280 120.280 120.094 0.186 RESID 124 (L): HA 3.960 3.960 4.028 -0.068 RESID 124 (L): C 179.228 179.228 178.618 0.610 RESID 124 (L): CA 58.625 58.625 58.570 0.055 RESID 124 (L): CB 41.753 41.753 41.848 -0.095 RESID 124 (L): H 8.513 8.513 7.663 0.850 RESID 125 (E): N 118.247 118.247 118.106 0.141 RESID 125 (E): HA 3.941 3.941 4.044 -0.103 RESID 125 (E): C 176.250 176.250 179.490 -3.240 RESID 125 (E): CA 59.513 59.513 59.231 0.282 RESID 125 (E): CB 32.896 32.896 28.957 3.939 RESID 125 (E): H 8.398 8.398 8.074 0.324 RESID 126 (E): N 118.526 118.526 119.761 -1.235 RESID 126 (E): HA 4.661 4.661 4.181 0.480 RESID 126 (E): C 180.722 180.722 179.412 1.310 RESID 126 (E): CA 58.824 58.824 59.160 -0.336 RESID 126 (E): CB 29.540 29.540 29.785 -0.245 RESID 126 (E): H 7.480 7.480 8.090 -0.610 RESID 127 (L): N 121.843 121.843 119.395 2.448 RESID 127 (L): HA 3.979 3.979 4.199 -0.220 RESID 127 (L): C 178.723 178.723 178.787 -0.064 RESID 127 (L): CA 58.141 58.141 57.032 1.109 RESID 127 (L): CB 42.060 42.060 41.722 0.338 RESID 127 (L): H 8.580 8.580 8.376 0.204 RESID 128 (K): N 121.130 121.130 120.310 0.820 RESID 128 (K): HA 3.805 3.805 4.065 -0.260 RESID 128 (K): C 179.386 179.386 178.231 1.155 RESID 128 (K): CA 59.767 59.767 59.529 0.238 RESID 128 (K): CB 32.086 32.086 32.331 -0.245 RESID 128 (K): H 9.034 9.034 8.192 0.842 RESID 129 (A): N 123.054 123.054 122.386 0.668 RESID 129 (A): HA 4.168 4.168 4.202 -0.034 RESID 129 (A): C 181.182 181.182 179.765 1.417 RESID 129 (A): CA 54.822 54.822 55.073 -0.251 RESID 129 (A): CB 17.462 17.462 18.167 -0.705 RESID 129 (A): H 7.878 7.878 7.546 0.332 RESID 130 (L): N 121.009 121.009 118.736 2.273 RESID 130 (L): HA 3.984 3.984 4.018 -0.034 RESID 130 (L): C 177.426 177.426 179.039 -1.613 RESID 130 (L): CA 57.653 57.653 57.705 -0.052 RESID 130 (L): CB 40.935 40.935 41.706 -0.771 RESID 130 (L): H 7.564 7.564 7.675 -0.111 RESID 131 (D): N 120.652 120.652 119.199 1.453 RESID 131 (D): HA 4.144 4.144 4.364 -0.220 RESID 131 (D): C 177.697 177.697 178.362 -0.665 RESID 131 (D): CA 59.192 59.192 58.026 1.165 RESID 131 (D): CB 44.040 44.040 40.816 3.224 RESID 131 (D): H 8.426 8.426 8.353 0.073 RESID 132 (G): N 102.718 102.718 107.638 -4.920 RESID 132 (G): C 176.694 176.694 176.147 0.547 RESID 132 (G): CA 46.864 46.864 47.371 -0.507 RESID 132 (G): H 8.349 8.349 8.200 0.149 RESID 133 (H): N 122.295 122.295 121.174 1.121 RESID 133 (H): HA 4.125 4.125 4.484 -0.359 RESID 133 (H): C 177.935 177.935 177.534 0.401 RESID 133 (H): CA 60.850 60.850 60.361 0.489 RESID 133 (H): CB 31.196 31.196 30.094 1.102 RESID 133 (H): H 7.856 7.856 8.029 -0.173 RESID 134 (L): N 119.514 119.514 118.940 0.574 RESID 134 (L): HA 4.213 4.213 4.058 0.155 RESID 134 (L): C 178.328 178.328 178.374 -0.046 RESID 134 (L): CA 56.394 56.394 57.903 -1.509 RESID 134 (L): CB 43.012 43.012 42.213 0.799 RESID 134 (L): H 8.257 8.257 8.413 -0.156 RESID 135 (K): N 119.999 119.999 119.074 0.925 RESID 135 (K): HA 2.763 2.763 3.822 -1.059 RESID 135 (K): C 176.746 176.746 178.260 -1.514 RESID 135 (K): CA 59.281 59.281 58.773 0.508 RESID 135 (K): CB 32.223 32.223 31.722 0.501 RESID 135 (K): H 7.679 7.679 7.697 -0.018 RESID 136 (V): N 112.493 112.493 112.894 -0.401 RESID 136 (V): HA 3.730 3.730 3.885 -0.155 RESID 136 (V): C 176.418 176.418 176.689 -0.271 RESID 136 (V): CA 62.940 62.940 63.951 -1.011 RESID 136 (V): CB 33.427 33.427 31.848 1.579 RESID 136 (V): H 6.428 6.428 7.635 -1.207 RESID 137 (H): N 117.159 117.159 117.985 -0.826 RESID 137 (H): HA 4.490 4.490 4.765 -0.275 RESID 137 (H): C 172.863 172.863 176.115 -3.252 RESID 137 (H): CA 55.224 55.224 57.028 -1.804 RESID 137 (H): CB 29.640 29.640 32.470 -2.830 RESID 137 (H): H 8.040 8.040 7.888 0.152 RESID 138 (G): N 104.231 104.231 108.524 -4.293 RESID 138 (G): CA 44.931 44.931 45.005 -0.074 RESID 138 (G): H 7.314 7.314 8.631 -1.317 RESID 139 (P): HA 4.655 4.655 4.355 0.300 RESID 139 (P): C 175.688 175.688 176.592 -0.904 RESID 139 (P): CA 64.247 64.247 62.211 2.036 RESID 139 (P): CB 34.522 34.522 32.318 2.204 RESID 140 (F): N 117.517 117.517 116.365 1.152 RESID 140 (F): HA 5.063 5.063 4.600 0.463 RESID 140 (F): C 176.165 176.165 177.883 -1.718 RESID 140 (F): CA 56.863 56.863 59.185 -2.322 RESID 140 (F): CB 38.670 38.670 39.253 -0.583 RESID 140 (F): H 8.326 8.326 7.886 0.440 RESID 141 (I): N 119.485 119.485 120.976 -1.491 RESID 141 (I): HA 5.563 5.563 3.467 2.096 RESID 141 (I): C 176.113 176.113 176.235 -0.122 RESID 141 (I): CA 66.078 66.078 63.972 2.106 RESID 141 (I): CB 35.729 35.729 37.669 -1.940 RESID 141 (I): H 9.250 9.250 8.480 0.770 RESID 142 (A): N 117.432 117.432 119.111 -1.679 RESID 142 (A): HA 4.269 4.269 3.771 0.498 RESID 142 (A): C 177.145 177.145 177.839 -0.694 RESID 142 (A): CA 49.064 49.064 52.254 -3.190 RESID 142 (A): CB 19.320 19.320 18.858 0.462 RESID 142 (A): H 9.176 9.176 7.675 1.501 RESID 143 (G): N 111.518 111.518 104.999 6.519 RESID 143 (G): C 173.768 173.768 174.250 -0.482 RESID 143 (G): CA 45.621 45.621 46.251 -0.630 RESID 143 (G): H 7.535 7.535 8.044 -0.509 RESID 144 (E): N 121.721 121.721 117.917 3.804 RESID 144 (E): HA 3.996 3.996 4.338 -0.342 RESID 144 (E): C 176.140 176.140 176.160 -0.020 RESID 144 (E): CA 58.355 58.355 56.635 1.720 RESID 144 (E): CB 30.601 30.601 32.230 -1.629 RESID 144 (E): H 8.597 8.597 8.314 0.283 RESID 145 (K): N 116.857 116.857 117.601 -0.744 RESID 145 (K): HA 4.564 4.564 4.723 -0.159 RESID 145 (K): C 174.738 174.738 174.696 0.042 RESID 145 (K): CA 53.925 53.925 55.285 -1.359 RESID 145 (K): CB 34.238 34.238 34.229 0.009 RESID 145 (K): H 7.804 7.804 7.950 -0.146 RESID 146 (I): N 124.311 124.311 121.516 2.795 RESID 146 (I): HA 3.373 3.373 4.079 -0.706 RESID 146 (I): C 173.792 173.792 176.061 -2.269 RESID 146 (I): CA 60.869 60.869 61.351 -0.482 RESID 146 (I): CB 38.255 38.255 36.761 1.494 RESID 146 (I): H 7.642 7.642 8.304 -0.662 RESID 147 (T): N 115.527 115.527 119.417 -3.890 RESID 147 (T): HA 4.527 4.527 4.619 -0.092 RESID 147 (T): C 174.412 174.412 174.573 -0.161 RESID 147 (T): CA 60.360 60.360 60.059 0.301 RESID 147 (T): H 9.269 9.269 7.929 1.340 RESID 148 (A): N 122.973 122.973 124.485 -1.512 RESID 148 (A): HA 5.150 5.150 3.940 1.210 RESID 148 (A): C 178.112 178.112 178.470 -0.358 RESID 148 (A): CA 55.486 55.486 55.712 -0.226 RESID 148 (A): CB 18.679 18.679 18.370 0.309 RESID 148 (A): H 9.437 9.437 8.585 0.852 RESID 149 (V): N 118.259 118.259 117.571 0.688 RESID 149 (V): HA 4.539 4.539 3.768 0.771 RESID 149 (V): C 176.894 176.894 177.838 -0.944 RESID 149 (V): CA 65.622 65.622 64.931 0.691 RESID 149 (V): CB 31.234 31.234 31.815 -0.581 RESID 149 (V): H 8.323 8.323 8.223 0.100 RESID 150 (D): N 120.174 120.174 121.187 -1.013 RESID 150 (D): HA 4.679 4.679 4.558 0.121 RESID 150 (D): C 177.676 177.676 178.803 -1.127 RESID 150 (D): CA 57.495 57.495 57.662 -0.167 RESID 150 (D): H 7.439 7.439 8.062 -0.623 RESID 151 (L): N 114.948 114.948 119.380 -4.432 RESID 151 (L): HA 4.034 4.034 3.996 0.038 RESID 151 (L): C 176.209 176.209 178.667 -2.458 RESID 151 (L): CA 56.065 56.065 57.917 -1.853 RESID 151 (L): CB 38.974 38.974 41.669 -2.695 RESID 151 (L): H 7.155 7.155 7.393 -0.238 RESID 152 (S): N 108.625 108.625 114.125 -5.500 RESID 152 (S): HA 4.075 4.075 4.223 -0.148 RESID 152 (S): C 177.938 177.938 175.982 1.956 RESID 152 (S): CA 59.097 59.097 61.409 -2.312 RESID 152 (S): CB 63.736 63.736 63.642 0.094 RESID 152 (S): H 7.483 7.483 7.995 -0.512 RESID 153 (L): N 119.508 119.508 121.568 -2.060 RESID 153 (L): HA 3.650 3.650 4.662 -1.012 RESID 153 (L): C 179.297 179.297 177.980 1.317 RESID 153 (L): CA 57.196 57.196 56.420 0.776 RESID 153 (L): CB 42.440 42.440 42.123 0.317 RESID 153 (L): H 8.230 8.230 7.816 0.414 RESID 154 (A): N 120.719 120.719 122.880 -2.161 RESID 154 (A): HA 4.195 4.195 4.372 -0.177 RESID 154 (A): CA 57.740 57.740 57.188 0.552 RESID 154 (A): H 8.794 8.794 8.192 0.602 RESID 155 (P): HA 4.404 4.404 4.386 0.018 RESID 155 (P): C 178.910 178.910 177.456 1.454 RESID 155 (P): CA 66.174 66.174 64.229 1.945 RESID 155 (P): CB 33.708 33.708 31.350 2.358 RESID 156 (K): N 113.941 113.941 119.018 -5.077 RESID 156 (K): HA 3.796 3.796 4.172 -0.376 RESID 156 (K): C 178.308 178.308 178.176 0.132 RESID 156 (K): CA 60.006 60.006 56.713 3.293 RESID 156 (K): CB 33.227 33.227 32.313 0.914 RESID 156 (K): H 6.614 6.614 7.502 -0.888 RESID 157 (L): N 118.447 118.447 121.937 -3.490 RESID 157 (L): HA 4.158 4.158 3.680 0.478 RESID 157 (L): C 177.812 177.812 177.911 -0.099 RESID 157 (L): CA 57.313 57.313 57.472 -0.159 RESID 157 (L): CB 41.238 41.238 41.593 -0.355 RESID 157 (L): H 8.666 8.666 7.794 0.872 RESID 158 (Y): N 120.992 120.992 119.702 1.290 RESID 158 (Y): HA 4.526 4.526 3.682 0.845 RESID 158 (Y): C 176.573 176.573 177.238 -0.665 RESID 158 (Y): CA 60.699 60.699 61.608 -0.909 RESID 158 (Y): CB 38.360 38.360 38.072 0.288 RESID 158 (Y): H 8.222 8.222 7.797 0.425 RESID 159 (H): N 117.511 117.511 114.585 2.926 RESID 159 (H): HA 4.961 4.961 4.578 0.383 RESID 159 (H): C 176.233 176.233 177.071 -0.838 RESID 159 (H): CA 62.362 62.362 57.453 4.909 RESID 159 (H): CB 33.064 33.064 30.109 2.955 RESID 159 (H): H 7.894 7.894 7.695 0.199 RESID 160 (L): N 118.595 118.595 122.489 -3.894 RESID 160 (L): HA 3.924 3.924 4.082 -0.158 RESID 160 (L): C 181.631 181.631 177.608 4.023 RESID 160 (L): CA 58.364 58.364 58.249 0.115 RESID 160 (L): CB 42.742 42.742 41.644 1.098 RESID 160 (L): H 7.473 7.473 7.594 -0.121 RESID 161 (E): N 118.293 118.293 118.637 -0.344 RESID 161 (E): HA 3.939 3.939 4.103 -0.164 RESID 161 (E): C 180.563 180.563 178.782 1.781 RESID 161 (E): CA 59.923 59.923 58.977 0.946 RESID 161 (E): CB 29.495 29.495 29.657 -0.162 RESID 161 (E): H 8.316 8.316 7.743 0.573 RESID 162 (V): N 119.129 119.129 119.768 -0.639 RESID 162 (V): HA 3.513 3.513 3.619 -0.106 RESID 162 (V): C 179.398 179.398 177.925 1.473 RESID 162 (V): CA 65.808 65.808 66.673 -0.865 RESID 162 (V): CB 32.958 32.958 32.008 0.950 RESID 162 (V): H 8.397 8.397 7.488 0.909 RESID 163 (A): N 120.742 120.742 122.058 -1.316 RESID 163 (A): HA 4.206 4.206 4.275 -0.069 RESID 163 (A): C 180.515 180.515 179.693 0.822 RESID 163 (A): CA 55.827 55.827 55.276 0.551 RESID 163 (A): CB 17.682 17.682 18.786 -1.104 RESID 163 (A): H 9.277 9.277 8.120 1.157 RESID 164 (L): N 115.458 115.458 118.916 -3.458 RESID 164 (L): HA 4.109 4.109 4.232 -0.123 RESID 164 (L): C 181.204 181.204 178.764 2.440 RESID 164 (L): CA 58.640 58.640 57.822 0.818 RESID 164 (L): CB 39.383 39.383 41.945 -2.562 RESID 164 (L): H 8.525 8.525 8.234 0.291 RESID 165 (G): N 107.554 107.554 106.311 1.243 RESID 165 (G): C 174.685 174.685 176.046 -1.361 RESID 165 (G): CA 47.944 47.944 47.131 0.813 RESID 165 (G): H 7.708 7.708 7.863 -0.155 RESID 166 (H): N 117.417 117.417 118.616 -1.199 RESID 166 (H): C 176.322 176.322 176.744 -0.422 RESID 166 (H): CA 59.279 59.279 58.581 0.698 RESID 166 (H): CB 30.116 30.116 30.018 0.098 RESID 166 (H): H 7.736 7.736 7.865 -0.129 RESID 167 (F): N 112.250 112.250 117.246 -4.996 RESID 167 (F): HA 4.102 4.102 4.669 -0.567 RESID 167 (F): C 176.903 176.903 175.882 1.021 RESID 167 (F): CA 61.180 61.180 59.936 1.244 RESID 167 (F): CB 38.985 38.985 41.486 -2.501 RESID 167 (F): H 8.760 8.760 7.908 0.852 RESID 168 (K): N 113.086 113.086 118.862 -5.776 RESID 168 (K): HA 4.519 4.519 4.595 -0.076 RESID 168 (K): C 174.898 174.898 175.126 -0.228 RESID 168 (K): CA 54.591 54.591 55.280 -0.689 RESID 168 (K): CB 33.979 33.979 32.741 1.238 RESID 168 (K): H 7.000 7.000 8.045 -1.045 RESID 169 (N): N 117.959 117.959 118.938 -0.979 RESID 169 (N): HA 4.655 4.655 4.724 -0.069 RESID 169 (N): C 173.795 173.795 174.945 -1.150 RESID 169 (N): CA 54.057 54.057 54.209 -0.152 RESID 169 (N): CB 37.434 37.434 38.747 -1.313 RESID 169 (N): H 7.102 7.102 8.238 -1.136 RESID 170 (W): N 121.790 121.790 128.599 -6.809 RESID 170 (W): HA 5.407 5.407 5.008 0.399 RESID 170 (W): CA 56.113 56.113 54.152 1.961 RESID 170 (W): H 7.586 7.586 8.178 -0.592 RESID 171 (P): HA 4.836 4.836 4.342 0.494 RESID 172 (I): N 119.720 119.720 122.443 -2.723 RESID 172 (I): HA 4.198 4.198 3.660 0.538 RESID 172 (I): H 7.789 7.789 8.249 -0.460 RESID 173 (P): HA 4.047 4.047 4.431 -0.384 RESID 173 (P): C 176.498 176.498 176.776 -0.278 RESID 173 (P): CA 63.599 63.599 61.826 1.773 RESID 173 (P): CB 32.556 32.556 33.012 -0.456 RESID 174 (D): N 119.281 119.281 119.801 -0.520 RESID 174 (D): HA 3.941 3.941 4.385 -0.444 RESID 174 (D): C 175.920 175.920 177.173 -1.253 RESID 174 (D): CA 55.465 55.465 56.465 -1.000 RESID 174 (D): CB 40.391 40.391 40.483 -0.093 RESID 174 (D): H 7.762 7.762 8.698 -0.936 RESID 175 (N): N 112.280 112.280 116.648 -4.368 RESID 175 (N): HA 4.434 4.434 4.553 -0.119 RESID 175 (N): C 176.651 176.651 175.974 0.677 RESID 175 (N): CA 53.285 53.285 54.787 -1.502 RESID 175 (N): CB 36.894 36.894 38.519 -1.625 RESID 175 (N): H 7.679 7.679 8.565 -0.886 RESID 176 (L): N 125.607 125.607 121.349 4.258 RESID 176 (L): HA 4.540 4.540 4.821 -0.281 RESID 176 (L): C 176.867 176.867 176.422 0.445 RESID 176 (L): CA 52.495 52.495 53.472 -0.977 RESID 176 (L): CB 38.112 38.112 40.175 -2.063 RESID 176 (L): H 7.607 7.607 7.721 -0.114 RESID 177 (T): N 110.739 110.739 117.992 -7.253 RESID 177 (T): HA 3.445 3.445 3.887 -0.442 RESID 177 (T): C 176.685 176.685 175.899 0.786 RESID 177 (T): CA 65.191 65.191 66.560 -1.369 RESID 177 (T): CB 68.505 68.505 68.618 -0.113 RESID 177 (T): H 7.488 7.488 8.184 -0.696 RESID 178 (H): N 122.244 122.244 120.039 2.205 RESID 178 (H): HA 4.171 4.171 4.522 -0.351 RESID 178 (H): C 178.859 178.859 177.829 1.030 RESID 178 (H): CA 59.568 59.568 59.844 -0.276 RESID 178 (H): CB 28.247 28.247 29.766 -1.519 RESID 178 (H): H 9.053 9.053 8.121 0.932 RESID 179 (V): N 123.441 123.441 120.688 2.753 RESID 179 (V): HA 3.423 3.423 3.786 -0.363 RESID 179 (V): C 176.945 176.945 177.857 -0.912 RESID 179 (V): CA 66.972 66.972 66.105 0.867 RESID 179 (V): CB 31.530 31.530 31.760 -0.230 RESID 179 (V): H 8.326 8.326 7.646 0.680 RESID 180 (L): N 118.738 118.738 121.065 -2.327 RESID 180 (L): HA 3.832 3.832 3.971 -0.139 RESID 180 (L): C 179.703 179.703 178.370 1.333 RESID 180 (L): CA 58.392 58.392 58.294 0.098 RESID 180 (L): CB 40.831 40.831 41.633 -0.802 RESID 180 (L): H 8.101 8.101 8.397 -0.296 RESID 181 (N): N 118.392 118.392 117.378 1.014 RESID 181 (N): HA 4.211 4.211 4.381 -0.170 RESID 181 (N): C 176.060 176.060 177.893 -1.833 RESID 181 (N): CA 56.132 56.132 55.773 0.359 RESID 181 (N): CB 38.629 38.629 38.186 0.443 RESID 181 (N): H 7.792 7.792 8.234 -0.442 RESID 182 (Y): N 123.053 123.053 121.987 1.066 RESID 182 (Y): HA 4.108 4.108 4.174 -0.066 RESID 182 (Y): C 176.505 176.505 177.589 -1.084 RESID 182 (Y): CA 60.637 60.637 61.556 -0.919 RESID 182 (Y): CB 40.559 40.559 38.772 1.787 RESID 182 (Y): H 7.791 7.791 8.076 -0.285 RESID 183 (I): N 115.660 115.660 119.417 -3.757 RESID 183 (I): HA 4.360 4.360 3.307 1.053 RESID 183 (I): C 178.560 178.560 176.886 1.674 RESID 183 (I): CA 65.564 65.564 63.929 1.635 RESID 183 (I): CB 37.001 37.001 37.652 -0.651 RESID 183 (I): H 8.047 8.047 8.374 -0.327 RESID 184 (K): N 118.817 118.817 119.299 -0.482 RESID 184 (K): HA 3.193 3.193 4.196 -1.003 RESID 184 (K): C 179.627 179.627 177.958 1.669 RESID 184 (K): CA 59.318 59.318 59.225 0.093 RESID 184 (K): CB 31.946 31.946 32.382 -0.436 RESID 184 (K): H 7.138 7.138 7.699 -0.561 RESID 185 (L): N 119.945 119.945 118.779 1.166 RESID 185 (L): HA 4.546 4.546 4.023 0.523 RESID 185 (L): C 179.984 179.984 178.388 1.596 RESID 185 (L): CA 57.394 57.394 57.052 0.342 RESID 185 (L): CB 42.484 42.484 41.856 0.628 RESID 185 (L): H 7.714 7.714 7.276 0.438 RESID 186 (L): N 119.830 119.830 117.891 1.939 RESID 186 (L): HA 3.676 3.676 3.015 0.661 RESID 186 (L): C 173.819 173.819 177.532 -3.713 RESID 186 (L): CA 57.337 57.337 55.622 1.715 RESID 186 (L): CB 42.114 42.114 41.084 1.030 RESID 186 (L): H 8.136 8.136 6.736 1.400 RESID 187 (F): N 114.822 114.822 114.166 0.656 RESID 187 (F): HA 3.792 3.792 4.399 -0.607 RESID 187 (F): C 176.955 176.955 175.406 1.549 RESID 187 (F): CA 55.108 55.108 58.186 -3.078 RESID 187 (F): CB 35.306 35.306 37.674 -2.368 RESID 187 (F): H 8.383 8.383 7.329 1.054 RESID 188 (S): N 110.000 110.000 113.071 -3.071 RESID 188 (S): HA 4.315 4.315 4.748 -0.433 RESID 188 (S): C 174.521 174.521 173.105 1.416 RESID 188 (S): CA 58.577 58.577 56.998 1.579 RESID 188 (S): CB 64.097 64.097 64.693 -0.596 RESID 188 (S): H 7.224 7.224 7.340 -0.116 RESID 189 (R): N 122.611 122.611 120.126 2.485 RESID 189 (R): HA 4.161 4.161 4.196 -0.035 RESID 189 (R): C 174.047 174.047 176.853 -2.806 RESID 189 (R): CA 57.181 57.181 56.723 0.458 RESID 189 (R): CB 31.192 31.192 30.193 0.999 RESID 189 (R): H 7.250 7.250 8.855 -1.605 RESID 190 (E): N 125.134 125.134 124.564 0.570 RESID 190 (E): HA 3.858 3.858 4.075 -0.217 RESID 190 (E): C 178.013 178.013 178.505 -0.492 RESID 190 (E): CA 59.803 59.803 59.607 0.196 RESID 190 (E): CB 29.301 29.301 29.512 -0.211 RESID 190 (E): H 9.003 9.003 8.992 0.011 RESID 191 (S): N 112.425 112.425 115.203 -2.778 RESID 191 (S): HA 3.728 3.728 4.081 -0.353 RESID 191 (S): C 175.915 175.915 175.916 -0.001 RESID 191 (S): CA 60.694 60.694 61.184 -0.490 RESID 191 (S): H 8.447 8.447 8.618 -0.171 RESID 192 (F): N 126.030 126.030 120.375 5.655 RESID 192 (F): HA 3.455 3.455 4.833 -1.378 RESID 192 (F): C 176.537 176.537 177.514 -0.977 RESID 192 (F): CA 62.399 62.399 59.703 2.696 RESID 192 (F): CB 40.570 40.570 39.655 0.915 RESID 192 (F): H 6.843 6.843 7.858 -1.015 RESID 193 (K): N 118.657 118.657 120.612 -1.955 RESID 193 (K): HA 3.584 3.584 4.106 -0.521 RESID 193 (K): C 179.194 179.194 178.331 0.863 RESID 193 (K): CA 60.325 60.325 59.998 0.327 RESID 193 (K): CB 32.268 32.268 32.584 -0.316 RESID 193 (K): H 8.176 8.176 8.532 -0.356 RESID 194 (K): N 113.957 113.957 116.442 -2.485 RESID 194 (K): HA 3.999 3.999 4.169 -0.170 RESID 194 (K): C 177.508 177.508 177.775 -0.267 RESID 194 (K): CA 58.029 58.029 58.309 -0.280 RESID 194 (K): CB 33.705 33.705 32.731 0.974 RESID 194 (K): H 7.980 7.980 7.871 0.109 RESID 195 (T): N 105.020 105.020 108.137 -3.117 RESID 195 (T): HA 4.135 4.135 4.366 -0.231 RESID 195 (T): C 172.172 172.172 175.557 -3.385 RESID 195 (T): CA 60.781 60.781 62.520 -1.739 RESID 195 (T): CB 70.416 70.416 69.656 0.760 RESID 195 (T): H 6.915 6.915 7.369 -0.454 RESID 196 (R): N 120.967 120.967 121.589 -0.622 RESID 196 (R): HA 3.633 3.633 4.163 -0.530 RESID 196 (R): C 174.829 174.829 175.862 -1.033 RESID 196 (R): CA 54.929 54.929 55.805 -0.876 RESID 196 (R): CB 29.579 29.579 29.967 -0.388 RESID 196 (R): H 6.840 6.840 7.481 -0.641 RESID 197 (A): N 125.988 125.988 125.432 0.556 RESID 197 (A): HA 3.620 3.620 4.345 -0.725 RESID 197 (A): C 176.655 176.655 177.199 -0.544 RESID 197 (A): CA 49.903 49.903 51.422 -1.519 RESID 197 (A): CB 19.320 19.320 20.162 -0.842 RESID 197 (A): H 8.141 8.141 8.053 0.088 RESID 198 (A): N 125.248 125.248 123.504 1.744 RESID 198 (A): HA 4.036 4.036 4.428 -0.392 RESID 198 (A): C 178.829 178.829 178.597 0.232 RESID 198 (A): CA 52.408 52.408 51.835 0.573 RESID 198 (A): CB 18.181 18.181 19.544 -1.363 RESID 198 (A): H 9.117 9.117 8.238 0.879 RESID 199 (E): N 125.038 125.038 124.462 0.576 RESID 199 (E): HA 4.177 4.177 4.037 0.140 RESID 199 (E): C 178.385 178.385 178.859 -0.474 RESID 199 (E): CA 62.031 62.031 59.735 2.296 RESID 199 (E): CB 28.399 28.399 29.831 -1.432 RESID 199 (E): H 9.882 9.882 9.095 0.787 RESID 200 (E): N 114.747 114.747 118.588 -3.841 RESID 200 (E): HA 3.769 3.769 3.974 -0.205 RESID 200 (E): C 178.560 178.560 178.921 -0.361 RESID 200 (E): CA 58.987 58.987 59.197 -0.210 RESID 200 (E): CB 28.130 28.130 29.120 -0.990 RESID 200 (E): H 9.287 9.287 8.936 0.351 RESID 201 (H): N 121.036 121.036 117.532 3.504 RESID 201 (H): HA 4.659 4.659 4.489 0.170 RESID 201 (H): C 178.727 178.727 177.735 0.992 RESID 201 (H): CA 57.886 57.886 58.967 -1.081 RESID 201 (H): CB 30.554 30.554 30.060 0.494 RESID 201 (H): H 7.402 7.402 7.639 -0.237 RESID 202 (V): N 124.600 124.600 120.381 4.219 RESID 202 (V): HA 3.822 3.822 3.718 0.104 RESID 202 (V): CA 66.065 66.065 67.007 -0.942 RESID 202 (V): CB 31.630 31.630 31.939 -0.308 RESID 202 (V): H 7.602 7.602 7.525 0.077 RESID 203 (I): N 118.818 118.818 115.407 3.411 RESID 203 (I): HA 4.718 4.718 3.926 0.792 RESID 203 (I): C 178.344 178.344 177.463 0.881 RESID 203 (I): CA 66.169 66.169 64.638 1.531 RESID 203 (I): CB 32.556 32.556 37.527 -4.971 RESID 203 (I): H 8.037 8.037 7.496 0.541 RESID 204 (A): N 119.499 119.499 122.581 -3.082 RESID 204 (A): HA 3.949 3.949 4.143 -0.194 RESID 204 (A): C 180.157 180.157 179.088 1.069 RESID 204 (A): CA 54.811 54.811 54.589 0.222 RESID 204 (A): CB 18.505 18.505 18.319 0.186 RESID 204 (A): H 7.783 7.783 8.258 -0.475 RESID 205 (G): N 103.052 103.052 105.367 -2.315 RESID 205 (G): C 176.036 176.036 174.797 1.239 RESID 205 (G): CA 46.224 46.224 44.744 1.480 RESID 205 (G): H 7.631 7.631 7.632 -0.001 RESID 206 (W): N 118.700 118.700 120.051 -1.351 RESID 206 (W): HA 4.512 4.512 4.765 -0.253 RESID 206 (W): CA 58.953 58.953 57.904 1.049 RESID 206 (W): H 7.606 7.606 7.372 0.234 RESID 208 (P): C 175.934 175.934 177.069 -1.135 RESID 208 (P): CA 64.682 64.682 64.669 0.013 RESID 208 (P): CB 32.811 32.811 31.429 1.382 RESID 209 (K): N 115.918 115.918 116.304 -0.386 RESID 209 (K): HA 4.519 4.519 4.457 0.062 RESID 209 (K): H 7.627 7.627 8.218 -0.591 RESID 210 (V): HA 3.551 3.551 3.964 -0.413 RESID 210 (V): C 179.017 179.017 177.444 1.573 RESID 211 (N): N 115.675 115.675 116.815 -1.140 RESID 211 (N): C 174.428 174.428 174.332 0.096 RESID 211 (N): CA 52.521 52.521 53.340 -0.819 RESID 211 (N): CB 38.698 38.698 39.282 -0.584 RESID 211 (N): H 8.301 8.301 7.783 0.518 N HA C CA CB H RESID 3 (L): 6.304 -0.072 -1.515 -0.049 -0.734 0.061 RESID 4 (E): 4.616 0.947 -2.013 -2.022 3.824 -0.832 RESID 5 (I): -3.403 1.501 -1.306 -2.757 4.601 1.135 RESID 6 (C): -3.286 0.395 0.558 -0.115 -0.168 0.902 RESID 7 (V): -5.856 0.422 -0.989 -0.801 -0.577 -0.151 RESID 8 (K): -1.066 -0.106 0.008 -0.070 1.027 -1.597 RESID 9 (A): 2.626 -0.361 -0.849 -0.039 -0.314 0.110 RESID 10 (A): 0.976 -0.430 -1.988 0.799 -2.861 0.272 RESID 11 (V): 3.377 0.195 -1.350 1.055 -0.603 0.432 RESID 12 (G): -1.928 ----- 0.106 -0.786 ----- -0.284 RESID 13 (A): -1.912 -0.082 ----- 1.053 ----- -0.110 RESID 14 (P): ----- -0.185 -0.425 1.152 2.287 ----- RESID 15 (N): -5.186 -0.067 -0.553 -0.882 -3.407 -0.304 RESID 16 (I): 2.083 -0.391 -0.492 -0.794 -2.396 0.663 RESID 17 (L): 5.406 -0.954 -0.955 2.295 -0.139 -0.139 RESID 18 (G): 5.012 ----- -1.198 1.413 ----- -0.410 RESID 19 (D): -9.738 -0.465 -0.868 -0.672 3.000 -0.243 RESID 20 (C): 0.737 -0.493 ----- 1.843 ----- -0.104 RESID 21 (P): ----- -0.271 0.803 -0.925 0.141 ----- RESID 22 (F): 15.364 -0.214 0.926 0.827 0.618 1.989 RESID 23 (C): 6.351 1.402 0.817 0.733 2.807 2.175 RESID 24 (Q): 0.577 0.610 1.185 0.962 ----- 0.291 RESID 25 (R): -1.685 0.043 -2.736 ----- ----- -0.409 RESID 26 (V): -0.942 -0.073 -1.409 ----- ----- -0.463 RESID 27 (L): -0.623 -0.153 -0.480 ----- ----- 0.369 RESID 28 (L): -3.252 -0.463 0.047 ----- ----- 1.119 RESID 29 (S): -0.560 -0.352 -2.365 ----- ----- -0.321 RESID 30 (L): -2.789 -0.995 0.099 ----- ----- 0.054 RESID 31 (E): -2.609 0.852 2.735 -0.653 -0.061 0.179 RESID 32 (E): -0.081 -0.132 -0.001 0.768 -0.955 0.886 RESID 33 (K): -2.232 -0.251 -1.527 0.053 1.089 -0.147 RESID 34 (K): 1.757 -0.301 -0.872 -0.306 -0.749 0.097 RESID 35 (I): 6.052 -0.166 ----- 0.061 ----- 0.534 RESID 36 (P): ----- -0.791 0.892 0.083 0.152 ----- RESID 37 (Y): 3.723 0.511 -0.911 -0.340 1.452 -0.100 RESID 38 (K): 0.980 0.080 -0.824 -1.743 1.486 -0.332 RESID 39 (S): 4.041 0.346 0.422 -0.629 ----- 0.256 RESID 40 (H): -4.716 0.000 3.602 -0.549 0.592 0.655 RESID 41 (L): -0.979 -0.440 -0.617 -0.636 -1.318 0.224 RESID 42 (I): 1.912 -0.321 -0.172 -1.309 0.996 0.427 RESID 43 (N): 0.562 0.020 0.515 -1.129 -0.571 -0.094 RESID 44 (L): 4.376 -0.284 1.064 1.176 0.200 0.124 RESID 45 (G): 1.627 ----- -0.770 0.252 ----- -0.131 RESID 46 (D): -0.233 -0.031 -1.069 -1.735 -1.324 -0.484 RESID 47 (K): -2.029 -0.800 ----- 1.860 ----- 0.351 RESID 48 (P): ----- -0.115 0.224 -0.805 -0.562 ----- RESID 49 (Q): 3.847 -0.393 0.146 -0.106 -0.733 0.006 RESID 50 (W): -4.758 -0.256 ----- -1.835 -1.906 -0.457 RESID 51 (F): 5.654 -0.509 -1.400 -0.316 -0.862 -1.856 RESID 52 (L): -1.140 -0.349 1.152 -1.270 -1.112 -0.709 RESID 53 (E): -0.846 -0.227 -0.357 -0.204 -0.213 -0.609 RESID 54 (I): -1.935 1.121 1.194 -6.163 2.633 -0.129 RESID 55 (S): -0.889 0.348 ----- -1.629 ----- 0.378 RESID 56 (P): ----- 0.040 1.233 0.519 0.162 ----- RESID 57 (E): -0.707 -0.166 0.390 0.232 0.036 0.346 RESID 58 (G): 2.159 ----- -1.524 0.275 ----- 0.662 RESID 59 (K): -0.565 -0.384 0.948 0.386 0.551 -0.843 RESID 60 (V): -12.361 -0.412 ----- -0.395 ----- 0.045 RESID 61 (P): ----- 0.426 -0.288 -1.900 ----- ----- RESID 62 (V): -0.026 -0.755 0.479 1.542 -0.630 -0.503 RESID 63 (V): 10.862 0.299 -2.010 0.015 1.250 0.581 RESID 64 (K): 4.662 -0.874 -1.003 0.183 -2.444 -0.014 RESID 65 (I): 6.600 0.067 -1.285 -3.465 -2.201 0.403 RESID 66 (D): 2.243 ----- -1.378 0.401 -0.024 -0.141 RESID 67 (D): 0.199 -0.230 -0.490 -0.915 -0.306 0.233 RESID 68 (K): -0.183 -0.074 -2.329 0.037 2.254 -0.107 RESID 69 (W): -2.706 -0.362 1.287 1.134 -0.839 0.133 RESID 70 (V): 5.108 -0.247 -0.946 1.306 -0.854 0.940 RESID 71 (A): 3.228 0.362 0.682 -1.231 2.276 -0.313 RESID 72 (D): -8.272 -0.617 0.555 3.460 -2.300 -0.130 RESID 73 (S): 2.997 0.453 -1.554 2.680 -33.591 0.599 RESID 74 (D): -0.940 -0.338 0.697 0.920 -0.395 -0.124 RESID 75 (V): 7.323 -0.510 2.357 0.984 -2.406 0.051 RESID 76 (I): -1.862 -0.705 0.482 1.030 1.029 0.997 RESID 77 (V): -4.518 -0.086 1.495 1.761 -1.567 0.783 RESID 78 (G): 2.103 ----- 0.847 0.852 ----- 0.022 RESID 79 (I): -0.099 0.069 0.987 0.525 ----- 0.495 RESID 80 (L): -3.114 -0.236 0.412 -1.249 0.227 0.473 RESID 81 (E): 0.393 -0.422 -1.767 -0.302 0.639 -0.491 RESID 82 (E): -2.629 -0.188 0.754 -0.391 0.092 -0.406 RESID 83 (K): -0.245 -0.354 -0.252 2.168 0.534 0.531 RESID 84 (N): -6.086 0.356 ----- -0.425 ----- -0.341 RESID 85 (P): ----- 0.073 ----- ----- ----- ----- RESID 88 (P): ----- -0.289 1.289 0.585 -0.747 ----- RESID 89 (L): 0.634 -0.036 -0.371 -0.831 2.272 1.479 RESID 90 (A): -0.486 -0.341 0.748 1.629 1.052 -0.983 RESID 91 (T): 3.133 -0.217 ----- 2.141 ----- 0.954 RESID 92 (P): ----- 0.334 ----- ----- ----- ----- RESID 93 (P): ----- -0.445 0.449 2.898 -0.642 ----- RESID 94 (E): -1.093 -0.001 -1.385 -0.613 -1.122 1.195 RESID 95 (F): 0.360 0.834 -2.069 -5.577 2.113 0.268 RESID 96 (A): -1.088 -0.383 -0.568 0.892 -0.040 -0.547 RESID 97 (S): -5.885 0.239 -1.666 -3.544 1.310 0.825 RESID 98 (V): 2.957 -0.267 -1.597 -1.484 -1.245 -0.893 RESID 99 (G): 5.939 ----- 1.313 -2.203 ----- 0.341 RESID 100 (S): -0.414 -0.340 0.111 0.614 0.529 -0.189 RESID 101 (K): -0.566 0.313 0.063 -2.849 -1.042 1.382 RESID 102 (I): 3.314 0.212 -1.654 4.784 ----- 0.620 RESID 103 (F): -1.069 ----- ----- -0.281 ----- 1.464 RESID 104 (P): ----- -0.126 0.879 0.526 -0.873 ----- RESID 105 (S): -3.583 0.427 0.768 0.854 ----- -0.219 RESID 106 (F): 8.303 0.028 -2.181 -0.150 -1.056 0.804 RESID 107 (V): 1.725 -1.324 -0.488 0.366 0.364 0.690 RESID 108 (K): -5.231 -0.233 0.091 0.266 0.589 -0.240 RESID 109 (F): 2.048 0.346 -0.118 -2.226 1.193 -0.457 RESID 110 (L): 1.379 -1.127 -1.201 0.493 -1.930 0.813 RESID 111 (K): -5.143 -0.371 -1.390 -1.099 0.434 -0.465 RESID 112 (S): -0.774 -0.376 2.609 0.257 -0.958 -1.008 RESID 113 (K): 4.732 -0.070 -1.027 -0.137 0.899 0.456 RESID 114 (D): -1.814 0.365 ----- -3.762 ----- 0.397 RESID 115 (P): ----- 0.104 1.429 0.261 1.373 ----- RESID 116 (N): -8.086 0.119 1.235 0.093 -0.960 0.189 RESID 117 (D): -5.879 -0.639 ----- -0.982 ----- -0.409 RESID 118 (G): 0.212 ----- 1.098 -1.748 ----- -0.269 RESID 119 (T): 4.087 0.071 3.593 0.831 0.427 0.803 RESID 120 (E): 6.044 -1.229 -0.826 0.649 ----- 0.522 RESID 121 (Q): -1.135 0.246 0.096 1.257 -1.486 0.017 RESID 122 (A): -2.325 0.024 1.115 0.118 -0.113 0.204 RESID 123 (L): -1.151 -0.075 0.438 0.408 -1.017 -0.162 RESID 124 (L): 0.186 -0.068 0.610 0.055 -0.095 0.850 RESID 125 (E): 0.141 -0.103 -3.240 0.282 3.939 0.324 RESID 126 (E): -1.235 0.480 1.310 -0.336 -0.245 -0.610 RESID 127 (L): 2.448 -0.220 -0.064 1.109 0.338 0.204 RESID 128 (K): 0.820 -0.260 1.155 0.238 -0.245 0.842 RESID 129 (A): 0.668 -0.034 1.417 -0.251 -0.705 0.332 RESID 130 (L): 2.273 -0.034 -1.613 -0.052 -0.771 -0.111 RESID 131 (D): 1.453 -0.220 -0.665 1.165 3.224 0.073 RESID 132 (G): -4.920 ----- 0.547 -0.507 ----- 0.149 RESID 133 (H): 1.121 -0.359 0.401 0.489 1.102 -0.173 RESID 134 (L): 0.574 0.155 -0.046 -1.509 0.799 -0.156 RESID 135 (K): 0.925 -1.059 -1.514 0.508 0.501 -0.018 RESID 136 (V): -0.401 -0.155 -0.271 -1.011 1.579 -1.207 RESID 137 (H): -0.826 -0.275 -3.252 -1.804 -2.830 0.152 RESID 138 (G): -4.293 ----- ----- -0.074 ----- -1.317 RESID 139 (P): ----- 0.300 -0.904 2.036 2.204 ----- RESID 140 (F): 1.152 0.463 -1.718 -2.322 -0.583 0.440 RESID 141 (I): -1.491 2.096 -0.122 2.106 -1.940 0.770 RESID 142 (A): -1.679 0.498 -0.694 -3.190 0.462 1.501 RESID 143 (G): 6.519 ----- -0.482 -0.630 ----- -0.509 RESID 144 (E): 3.804 -0.342 -0.020 1.720 -1.629 0.283 RESID 145 (K): -0.744 -0.159 0.042 -1.359 0.009 -0.146 RESID 146 (I): 2.795 -0.706 -2.269 -0.482 1.494 -0.662 RESID 147 (T): -3.890 -0.092 -0.161 0.301 ----- 1.340 RESID 148 (A): -1.512 1.210 -0.358 -0.226 0.309 0.852 RESID 149 (V): 0.688 0.771 -0.944 0.691 -0.581 0.100 RESID 150 (D): -1.013 0.121 -1.127 -0.167 ----- -0.623 RESID 151 (L): -4.432 0.038 -2.458 -1.853 -2.695 -0.238 RESID 152 (S): -5.500 -0.148 1.956 -2.312 0.094 -0.512 RESID 153 (L): -2.060 -1.012 1.317 0.776 0.317 0.414 RESID 154 (A): -2.161 -0.177 ----- 0.552 ----- 0.602 RESID 155 (P): ----- 0.018 1.454 1.945 2.358 ----- RESID 156 (K): -5.077 -0.376 0.132 3.293 0.914 -0.888 RESID 157 (L): -3.490 0.478 -0.099 -0.159 -0.355 0.872 RESID 158 (Y): 1.290 0.845 -0.665 -0.909 0.288 0.425 RESID 159 (H): 2.926 0.383 -0.838 4.909 2.955 0.199 RESID 160 (L): -3.894 -0.158 4.023 0.115 1.098 -0.121 RESID 161 (E): -0.344 -0.164 1.781 0.946 -0.162 0.573 RESID 162 (V): -0.639 -0.106 1.473 -0.865 0.950 0.909 RESID 163 (A): -1.316 -0.069 0.822 0.551 -1.104 1.157 RESID 164 (L): -3.458 -0.123 2.440 0.818 -2.562 0.291 RESID 165 (G): 1.243 ----- -1.361 0.813 ----- -0.155 RESID 166 (H): -1.199 ----- -0.422 0.698 0.098 -0.129 RESID 167 (F): -4.996 -0.567 1.021 1.244 -2.501 0.852 RESID 168 (K): -5.776 -0.076 -0.228 -0.689 1.238 -1.045 RESID 169 (N): -0.979 -0.069 -1.150 -0.152 -1.313 -1.136 RESID 170 (W): -6.809 0.399 ----- 1.961 ----- -0.592 RESID 171 (P): ----- 0.494 ----- ----- ----- ----- RESID 172 (I): -2.723 0.538 ----- ----- ----- -0.460 RESID 173 (P): ----- -0.384 -0.278 1.773 -0.456 ----- RESID 174 (D): -0.520 -0.444 -1.253 -1.000 -0.093 -0.936 RESID 175 (N): -4.368 -0.119 0.677 -1.502 -1.625 -0.886 RESID 176 (L): 4.258 -0.281 0.445 -0.977 -2.063 -0.114 RESID 177 (T): -7.253 -0.442 0.786 -1.369 -0.113 -0.696 RESID 178 (H): 2.205 -0.351 1.030 -0.276 -1.519 0.932 RESID 179 (V): 2.753 -0.363 -0.912 0.867 -0.230 0.680 RESID 180 (L): -2.327 -0.139 1.333 0.098 -0.802 -0.296 RESID 181 (N): 1.014 -0.170 -1.833 0.359 0.443 -0.442 RESID 182 (Y): 1.066 -0.066 -1.084 -0.919 1.787 -0.285 RESID 183 (I): -3.757 1.053 1.674 1.635 -0.651 -0.327 RESID 184 (K): -0.482 -1.003 1.669 0.093 -0.436 -0.561 RESID 185 (L): 1.166 0.523 1.596 0.342 0.628 0.438 RESID 186 (L): 1.939 0.661 -3.713 1.715 1.030 1.400 RESID 187 (F): 0.656 -0.607 1.549 -3.078 -2.368 1.054 RESID 188 (S): -3.071 -0.433 1.416 1.579 -0.596 -0.116 RESID 189 (R): 2.485 -0.035 -2.806 0.458 0.999 -1.605 RESID 190 (E): 0.570 -0.217 -0.492 0.196 -0.211 0.011 RESID 191 (S): -2.778 -0.353 -0.001 -0.490 ----- -0.171 RESID 192 (F): 5.655 -1.378 -0.977 2.696 0.915 -1.015 RESID 193 (K): -1.955 -0.521 0.863 0.327 -0.316 -0.356 RESID 194 (K): -2.485 -0.170 -0.267 -0.280 0.974 0.109 RESID 195 (T): -3.117 -0.231 -3.385 -1.739 0.760 -0.454 RESID 196 (R): -0.622 -0.530 -1.033 -0.876 -0.388 -0.641 RESID 197 (A): 0.556 -0.725 -0.544 -1.519 -0.842 0.088 RESID 198 (A): 1.744 -0.392 0.232 0.573 -1.363 0.879 RESID 199 (E): 0.576 0.140 -0.474 2.296 -1.432 0.787 RESID 200 (E): -3.841 -0.205 -0.361 -0.210 -0.990 0.351 RESID 201 (H): 3.504 0.170 0.992 -1.081 0.494 -0.237 RESID 202 (V): 4.219 0.104 ----- -0.942 -0.308 0.077 RESID 203 (I): 3.411 0.792 0.881 1.531 -4.971 0.541 RESID 204 (A): -3.082 -0.194 1.069 0.222 0.186 -0.475 RESID 205 (G): -2.315 ----- 1.239 1.480 ----- -0.001 RESID 206 (W): -1.351 -0.253 ----- 1.049 ----- 0.234 RESID 208 (P): ----- ----- -1.135 0.013 1.382 ----- RESID 209 (K): -0.386 0.062 ----- ----- ----- -0.591 RESID 210 (V): ----- -0.413 1.573 ----- ----- ----- RESID 211 (N): -1.140 ----- 0.096 -0.819 -0.584 0.518 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 188 Average Difference: 0.143 +/- 3.703 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 212 Average Difference: 0.053 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.355 ppm Count: 185 Average Difference: 0.127 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 195 Average Difference: 0.023 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 3.040 ppm Count: 159 Average Difference: 0.259 +/- 3.038 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 188 Average Difference: -0.087 +/- 0.662 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.091 -0.243 RESID 2 (A): C 173.222 173.222 175.287 -2.065 RESID 2 (A): CA 51.367 51.367 52.681 -1.314 RESID 2 (A): CB 17.444 17.444 18.741 -1.297 RESID 3 (L): N 122.319 122.319 118.566 3.753 RESID 3 (L): HA 4.444 4.444 4.795 -0.351 RESID 3 (L): C 175.857 175.857 175.503 0.354 RESID 3 (L): CA 55.803 55.803 54.414 1.389 RESID 3 (L): CB 42.463 42.463 46.352 -3.889 RESID 3 (L): H 8.213 8.213 8.131 0.082 RESID 4 (E): N 122.191 122.191 120.939 1.252 RESID 4 (E): HA 5.388 5.388 5.222 0.166 RESID 4 (E): C 174.434 174.434 174.870 -0.436 RESID 4 (E): CA 54.926 54.926 55.489 -0.562 RESID 4 (E): CB 33.875 33.875 33.588 0.287 RESID 4 (E): H 7.559 7.559 8.264 -0.705 RESID 5 (I): N 118.743 118.743 126.498 -7.755 RESID 5 (I): HA 5.698 5.698 4.550 1.148 RESID 5 (I): C 173.632 173.632 175.055 -1.423 RESID 5 (I): CA 57.956 57.956 58.461 -0.505 RESID 5 (I): CB 42.474 42.474 37.928 4.546 RESID 5 (I): H 8.926 8.926 8.956 -0.030 RESID 6 (C): N 124.294 124.294 127.896 -3.602 RESID 6 (C): HA 5.635 5.635 5.038 0.597 RESID 6 (C): C 174.149 174.149 175.136 -0.987 RESID 6 (C): CA 57.738 57.738 58.220 -0.482 RESID 6 (C): CB 29.415 29.415 26.613 2.802 RESID 6 (C): H 9.212 9.212 8.681 0.531 RESID 7 (V): N 112.896 112.896 119.412 -6.516 RESID 7 (V): HA 5.021 5.021 4.370 0.651 RESID 7 (V): C 172.892 172.892 174.672 -1.780 RESID 7 (V): CA 58.150 58.150 60.150 -2.000 RESID 7 (V): CB 35.177 35.177 33.824 1.353 RESID 7 (V): H 8.603 8.603 7.785 0.818 RESID 8 (K): N 122.147 122.147 122.072 0.075 RESID 8 (K): HA 4.180 4.180 4.324 -0.144 RESID 8 (K): C 176.317 176.317 176.730 -0.413 RESID 8 (K): CA 57.123 57.123 57.159 -0.036 RESID 8 (K): CB 33.884 33.884 32.782 1.102 RESID 8 (K): H 7.056 7.056 8.524 -1.468 RESID 9 (A): N 131.173 131.173 124.928 6.245 RESID 9 (A): HA 4.375 4.375 4.769 -0.394 RESID 9 (A): C 176.185 176.185 177.662 -1.477 RESID 9 (A): CA 50.563 50.563 50.834 -0.271 RESID 9 (A): CB 19.909 19.909 20.042 -0.133 RESID 9 (A): H 8.522 8.522 8.039 0.483 RESID 10 (A): N 123.972 123.972 123.256 0.716 RESID 10 (A): HA 3.816 3.816 4.251 -0.435 RESID 10 (A): C 175.228 175.228 177.212 -1.984 RESID 10 (A): CA 52.434 52.434 51.619 0.815 RESID 10 (A): CB 16.315 16.315 19.257 -2.942 RESID 10 (A): H 8.300 8.300 8.066 0.234 RESID 11 (V): N 126.998 126.998 123.043 3.955 RESID 11 (V): HA 4.015 4.015 3.778 0.237 RESID 11 (V): C 176.595 176.595 177.205 -0.610 RESID 11 (V): CA 65.137 65.137 64.236 0.901 RESID 11 (V): CB 30.902 30.902 31.858 -0.956 RESID 11 (V): H 8.891 8.891 8.726 0.165 RESID 12 (G): N 115.319 115.319 113.739 1.580 RESID 12 (G): C 173.856 173.856 173.721 0.135 RESID 12 (G): CA 44.932 44.932 45.296 -0.364 RESID 12 (G): H 8.724 8.724 8.650 0.074 RESID 13 (A): N 122.777 122.777 122.272 0.505 RESID 13 (A): HA 4.606 4.606 4.545 0.061 RESID 13 (A): CA 50.275 50.275 50.568 -0.293 RESID 13 (A): H 7.484 7.484 7.486 -0.002 RESID 14 (P): HA 4.210 4.210 4.440 -0.230 RESID 14 (P): C 175.142 175.142 175.409 -0.267 RESID 14 (P): CA 64.241 64.241 62.795 1.446 RESID 14 (P): CB 32.002 32.002 30.284 1.718 RESID 15 (N): N 113.015 113.015 116.853 -3.838 RESID 15 (N): HA 4.669 4.669 4.798 -0.129 RESID 15 (N): C 173.734 173.734 174.431 -0.697 RESID 15 (N): CA 52.463 52.463 53.297 -0.834 RESID 15 (N): CB 38.029 38.029 41.019 -2.990 RESID 15 (N): H 8.118 8.118 8.205 -0.087 RESID 16 (I): N 123.096 123.096 119.250 3.846 RESID 16 (I): HA 4.120 4.120 4.317 -0.197 RESID 16 (I): C 173.791 173.791 174.581 -0.790 RESID 16 (I): CA 59.097 59.097 59.699 -0.602 RESID 16 (I): CB 39.026 39.026 41.466 -2.440 RESID 16 (I): H 8.103 8.103 7.200 0.903 RESID 17 (L): N 127.361 127.361 122.918 4.443 RESID 17 (L): HA 3.671 3.671 4.272 -0.601 RESID 17 (L): C 174.960 174.960 177.427 -2.467 RESID 17 (L): CA 57.165 57.165 55.628 1.537 RESID 17 (L): CB 42.017 42.017 42.187 -0.170 RESID 17 (L): H 8.164 8.164 8.576 -0.412 RESID 18 (G): N 111.499 111.499 109.273 2.226 RESID 18 (G): C 171.844 171.844 173.119 -1.275 RESID 18 (G): CA 44.740 44.740 43.498 1.242 RESID 18 (G): H 7.777 7.777 8.264 -0.487 RESID 19 (D): N 111.392 111.392 120.398 -9.006 RESID 19 (D): HA 4.434 4.434 4.696 -0.262 RESID 19 (D): C 175.221 175.221 174.658 0.563 RESID 19 (D): CA 53.177 53.177 54.266 -1.089 RESID 19 (D): CB 43.313 43.313 40.412 2.901 RESID 19 (D): H 8.337 8.337 8.571 -0.234 RESID 20 (C): N 125.162 125.162 125.258 -0.096 RESID 20 (C): HA 4.515 4.515 4.955 -0.441 RESID 20 (C): CA 58.197 58.197 55.324 2.873 RESID 20 (C): H 7.851 7.851 7.874 -0.023 RESID 21 (P): HA 4.025 4.025 4.315 -0.290 RESID 21 (P): C 178.610 178.610 177.460 1.150 RESID 21 (P): CA 64.429 64.429 65.002 -0.573 RESID 21 (P): CB 31.806 31.806 31.789 0.017 RESID 22 (F): N 130.369 130.369 114.503 15.866 RESID 22 (F): HA 4.170 4.170 4.512 -0.342 RESID 22 (F): C 178.858 178.858 177.260 1.598 RESID 22 (F): CA 61.118 61.118 57.907 3.211 RESID 22 (F): CB 37.816 37.816 36.969 0.847 RESID 22 (F): H 9.171 9.171 7.325 1.846 RESID 23 (C): N 126.329 126.329 120.900 5.429 RESID 23 (C): HA 5.487 5.487 4.163 1.324 RESID 23 (C): C 177.495 177.495 176.462 1.033 RESID 23 (C): CA 64.160 64.160 62.354 1.806 RESID 23 (C): CB 29.302 29.302 26.919 2.383 RESID 23 (C): H 10.200 10.200 7.851 2.349 RESID 24 (Q): N 119.585 119.585 118.675 0.910 RESID 24 (Q): HA 4.694 4.694 3.951 0.743 RESID 24 (Q): C 180.149 180.149 178.878 1.271 RESID 24 (Q): CA 59.793 59.793 58.683 1.110 RESID 24 (Q): H 8.490 8.490 7.913 0.577 RESID 25 (R): N 118.568 118.568 120.414 -1.846 RESID 25 (R): HA 4.289 4.289 4.083 0.206 RESID 25 (R): C 176.331 176.331 178.774 -2.443 RESID 25 (R): H 7.476 7.476 7.513 -0.037 RESID 26 (V): N 118.806 118.806 119.870 -1.064 RESID 26 (V): HA 3.658 3.658 3.664 -0.006 RESID 26 (V): C 176.818 176.818 178.297 -1.479 RESID 26 (V): H 7.165 7.165 7.629 -0.464 RESID 27 (L): N 119.846 119.846 119.417 0.429 RESID 27 (L): HA 3.688 3.688 3.872 -0.184 RESID 27 (L): C 178.651 178.651 178.968 -0.317 RESID 27 (L): H 8.147 8.147 7.969 0.178 RESID 28 (L): N 117.145 117.145 120.156 -3.011 RESID 28 (L): HA 3.681 3.681 4.092 -0.411 RESID 28 (L): C 178.526 178.526 178.848 -0.322 RESID 28 (L): H 9.178 9.178 8.038 1.140 RESID 29 (S): N 114.735 114.735 115.325 -0.590 RESID 29 (S): HA 3.757 3.757 4.176 -0.419 RESID 29 (S): C 174.586 174.586 176.682 -2.096 RESID 29 (S): H 7.258 7.258 7.513 -0.255 RESID 30 (L): N 120.722 120.722 123.443 -2.721 RESID 30 (L): HA 3.102 3.102 3.999 -0.897 RESID 30 (L): C 179.040 179.040 178.953 0.087 RESID 30 (L): H 7.821 7.821 7.738 0.083 RESID 31 (E): N 115.934 115.934 117.224 -1.290 RESID 31 (E): HA 4.937 4.937 4.168 0.769 RESID 31 (E): C 181.549 181.549 178.663 2.886 RESID 31 (E): CA 58.679 58.679 58.857 -0.178 RESID 31 (E): CB 29.437 29.437 29.585 -0.148 RESID 31 (E): H 8.321 8.321 7.911 0.410 RESID 32 (E): N 118.896 118.896 118.567 0.329 RESID 32 (E): HA 3.933 3.933 4.133 -0.200 RESID 32 (E): C 178.135 178.135 178.138 -0.003 RESID 32 (E): CA 58.963 58.963 58.449 0.514 RESID 32 (E): CB 28.669 28.669 29.867 -1.198 RESID 32 (E): H 8.709 8.709 7.607 1.102 RESID 33 (K): N 114.721 114.721 115.855 -1.134 RESID 33 (K): HA 4.072 4.072 4.346 -0.274 RESID 33 (K): C 174.459 174.459 176.287 -1.828 RESID 33 (K): CA 56.231 56.231 54.929 1.302 RESID 33 (K): CB 33.877 33.877 32.480 1.397 RESID 33 (K): H 7.491 7.491 7.542 -0.051 RESID 34 (K): N 116.758 116.758 116.317 0.441 RESID 34 (K): HA 3.776 3.776 3.986 -0.210 RESID 34 (K): C 175.711 175.711 176.612 -0.901 RESID 34 (K): CA 56.894 56.894 57.131 -0.237 RESID 34 (K): CB 28.836 28.836 29.647 -0.811 RESID 34 (K): H 7.663 7.663 7.652 0.011 RESID 35 (I): N 122.098 122.098 114.976 7.122 RESID 35 (I): HA 4.304 4.304 4.542 -0.238 RESID 35 (I): CA 58.622 58.622 58.323 0.299 RESID 35 (I): H 8.080 8.080 7.482 0.598 RESID 36 (P): HA 3.630 3.630 4.649 -1.019 RESID 36 (P): C 176.140 176.140 175.608 0.532 RESID 36 (P): CA 62.719 62.719 62.909 -0.190 RESID 36 (P): CB 32.369 32.369 32.504 -0.135 RESID 37 (Y): N 116.131 116.131 117.759 -1.628 RESID 37 (Y): HA 5.330 5.330 5.089 0.241 RESID 37 (Y): C 173.387 173.387 173.762 -0.375 RESID 37 (Y): CA 55.470 55.470 55.881 -0.411 RESID 37 (Y): CB 41.591 41.591 40.925 0.666 RESID 37 (Y): H 7.800 7.800 7.941 -0.141 RESID 38 (K): N 121.946 121.946 122.378 -0.432 RESID 38 (K): HA 4.431 4.431 4.635 -0.204 RESID 38 (K): C 174.738 174.738 175.572 -0.834 RESID 38 (K): CA 54.361 54.361 54.879 -0.518 RESID 38 (K): CB 34.923 34.923 34.806 0.117 RESID 38 (K): H 8.503 8.503 8.505 -0.002 RESID 39 (S): N 120.077 120.077 120.423 -0.346 RESID 39 (S): HA 5.385 5.385 4.756 0.629 RESID 39 (S): C 173.918 173.918 173.988 -0.070 RESID 39 (S): CA 56.397 56.397 58.088 -1.691 RESID 39 (S): H 8.582 8.582 8.687 -0.104 RESID 40 (H): N 122.433 122.433 127.428 -4.995 RESID 40 (H): HA 4.869 4.869 4.808 0.061 RESID 40 (H): C 177.411 177.411 172.764 4.647 RESID 40 (H): CA 54.135 54.135 55.673 -1.538 RESID 40 (H): CB 31.834 31.834 32.893 -1.059 RESID 40 (H): H 9.181 9.181 8.873 0.308 RESID 41 (L): N 124.941 124.941 127.181 -2.240 RESID 41 (L): HA 4.212 4.212 4.901 -0.689 RESID 41 (L): C 176.019 176.019 176.070 -0.051 RESID 41 (L): CA 54.091 54.091 53.487 0.604 RESID 41 (L): CB 41.484 41.484 43.813 -2.329 RESID 41 (L): H 8.962 8.962 8.141 0.821 RESID 42 (I): N 125.196 125.196 123.528 1.668 RESID 42 (I): HA 3.872 3.872 4.069 -0.197 RESID 42 (I): C 174.635 174.635 175.095 -0.460 RESID 42 (I): CA 57.216 57.216 58.484 -1.268 RESID 42 (I): CB 39.117 39.117 37.184 1.933 RESID 42 (I): H 9.004 9.004 8.475 0.529 RESID 43 (N): N 127.683 127.683 127.339 0.344 RESID 43 (N): HA 4.656 4.656 4.517 0.139 RESID 43 (N): C 176.253 176.253 175.316 0.937 RESID 43 (N): CA 50.962 50.962 52.908 -1.946 RESID 43 (N): CB 36.858 36.858 37.220 -0.362 RESID 43 (N): H 8.886 8.886 8.779 0.107 RESID 44 (L): N 125.852 125.852 121.097 4.755 RESID 44 (L): HA 3.699 3.699 4.027 -0.328 RESID 44 (L): C 177.784 177.784 176.361 1.423 RESID 44 (L): CA 56.673 56.673 55.360 1.313 RESID 44 (L): CB 40.064 40.064 39.118 0.946 RESID 44 (L): H 8.334 8.334 7.895 0.439 RESID 45 (G): N 105.251 105.251 105.132 0.119 RESID 45 (G): C 173.363 173.363 173.740 -0.377 RESID 45 (G): CA 45.032 45.032 44.541 0.491 RESID 45 (G): H 8.057 8.057 8.343 -0.286 RESID 46 (D): N 122.673 122.673 120.518 2.155 RESID 46 (D): HA 4.514 4.514 4.571 -0.057 RESID 46 (D): C 173.785 173.785 175.688 -1.903 RESID 46 (D): CA 52.786 52.786 53.523 -0.737 RESID 46 (D): CB 39.985 39.985 40.468 -0.483 RESID 46 (D): H 7.352 7.352 8.428 -1.076 RESID 47 (K): N 123.186 123.186 124.827 -1.641 RESID 47 (K): HA 3.955 3.955 4.875 -0.920 RESID 47 (K): CA 55.241 55.241 53.508 1.733 RESID 47 (K): H 8.417 8.417 7.679 0.738 RESID 48 (P): HA 4.450 4.450 4.513 -0.063 RESID 48 (P): C 177.591 177.591 177.795 -0.204 RESID 48 (P): CA 61.590 61.590 62.367 -0.777 RESID 48 (P): CB 32.544 32.544 32.713 -0.169 RESID 49 (Q): N 123.601 123.601 119.545 4.056 RESID 49 (Q): HA 3.692 3.692 4.058 -0.366 RESID 49 (Q): C 178.311 178.311 178.306 0.005 RESID 49 (Q): CA 59.294 59.294 59.849 -0.555 RESID 49 (Q): CB 27.497 27.497 28.201 -0.704 RESID 49 (Q): H 8.874 8.874 8.854 0.020 RESID 50 (W): N 114.994 114.994 119.398 -4.404 RESID 50 (W): HA 4.132 4.132 4.301 -0.169 RESID 50 (W): CA 58.508 58.508 61.067 -2.559 RESID 50 (W): CB 26.997 26.997 29.165 -2.168 RESID 50 (W): H 7.970 7.970 8.401 -0.431 RESID 51 (F): N 122.480 122.480 118.141 4.339 RESID 51 (F): HA 3.400 3.400 4.202 -0.802 RESID 51 (F): C 175.345 175.345 177.373 -2.028 RESID 51 (F): CA 59.355 59.355 59.279 0.076 RESID 51 (F): CB 38.476 38.476 39.607 -1.131 RESID 51 (F): H 5.898 5.898 7.942 -2.044 RESID 52 (L): N 120.486 120.486 120.222 0.264 RESID 52 (L): HA 3.506 3.506 3.866 -0.360 RESID 52 (L): C 178.694 178.694 178.294 0.400 RESID 52 (L): CA 55.953 55.953 57.903 -1.950 RESID 52 (L): CB 40.775 40.775 41.838 -1.063 RESID 52 (L): H 7.023 7.023 8.155 -1.132 RESID 53 (E): N 115.068 115.068 117.254 -2.186 RESID 53 (E): HA 3.744 3.744 4.015 -0.271 RESID 53 (E): C 177.190 177.190 177.333 -0.143 RESID 53 (E): CA 58.228 58.228 58.347 -0.119 RESID 53 (E): CB 29.441 29.441 30.268 -0.827 RESID 53 (E): H 7.178 7.178 7.589 -0.411 RESID 54 (I): N 115.822 115.822 119.973 -4.151 RESID 54 (I): HA 3.991 3.991 3.870 0.121 RESID 54 (I): C 176.523 176.523 173.670 2.853 RESID 54 (I): CA 55.349 55.349 60.026 -4.677 RESID 54 (I): CB 41.426 41.426 36.603 4.823 RESID 54 (I): H 6.613 6.613 6.968 -0.355 RESID 55 (S): N 113.054 113.054 121.356 -8.302 RESID 55 (S): HA 4.421 4.421 4.281 0.140 RESID 55 (S): CA 53.131 53.131 56.684 -3.553 RESID 55 (S): H 7.349 7.349 7.636 -0.287 RESID 56 (P): HA 4.253 4.253 4.387 -0.134 RESID 56 (P): C 178.505 178.505 176.457 2.048 RESID 56 (P): CA 64.897 64.897 64.421 0.476 RESID 56 (P): CB 32.053 32.053 32.008 0.045 RESID 57 (E): N 114.958 114.958 113.292 1.666 RESID 57 (E): HA 4.143 4.143 4.524 -0.381 RESID 57 (E): C 177.257 177.257 176.574 0.683 RESID 57 (E): CA 56.067 56.067 55.603 0.464 RESID 57 (E): CB 29.651 29.651 31.323 -1.672 RESID 57 (E): H 8.398 8.398 7.735 0.663 RESID 58 (G): N 109.464 109.464 107.621 1.843 RESID 58 (G): C 173.105 173.105 173.568 -0.463 RESID 58 (G): CA 46.463 46.463 45.124 1.339 RESID 58 (G): H 8.425 8.425 7.877 0.548 RESID 59 (K): N 117.040 117.040 120.151 -3.111 RESID 59 (K): HA 4.298 4.298 4.826 -0.528 RESID 59 (K): C 175.997 175.997 173.644 2.353 RESID 59 (K): CA 56.030 56.030 56.484 -0.454 RESID 59 (K): CB 34.302 34.302 33.644 0.658 RESID 59 (K): H 6.747 6.747 7.568 -0.821 RESID 60 (V): N 109.975 109.975 122.098 -12.123 RESID 60 (V): HA 4.318 4.318 4.574 -0.256 RESID 60 (V): CA 58.159 58.159 58.793 -0.634 RESID 60 (V): H 7.883 7.883 8.388 -0.505 RESID 61 (P): HA 5.202 5.202 4.870 0.332 RESID 61 (P): C 175.919 175.919 176.283 -0.364 RESID 61 (P): CA 61.583 61.583 62.878 -1.295 RESID 62 (V): N 113.035 113.035 124.194 -11.159 RESID 62 (V): HA 3.963 3.963 4.156 -0.193 RESID 62 (V): C 174.919 174.919 175.583 -0.664 RESID 62 (V): CA 60.500 60.500 61.758 -1.258 RESID 62 (V): CB 35.179 35.179 33.552 1.627 RESID 62 (V): H 7.569 7.569 7.946 -0.377 RESID 63 (V): N 124.000 124.000 126.438 -2.438 RESID 63 (V): HA 5.307 5.307 4.330 0.977 RESID 63 (V): C 172.715 172.715 174.647 -1.932 RESID 63 (V): CA 59.545 59.545 61.393 -1.848 RESID 63 (V): CB 35.907 35.907 31.844 4.063 RESID 63 (V): H 9.122 9.122 8.786 0.336 RESID 64 (K): N 130.388 130.388 129.304 1.084 RESID 64 (K): HA 4.067 4.067 4.351 -0.284 RESID 64 (K): C 174.781 174.781 175.359 -0.578 RESID 64 (K): CA 54.922 54.922 55.876 -0.954 RESID 64 (K): CB 30.886 30.886 33.964 -3.078 RESID 64 (K): H 8.208 8.208 8.653 -0.445 RESID 65 (I): N 128.922 128.922 128.478 0.444 RESID 65 (I): HA 4.019 4.019 4.243 -0.224 RESID 65 (I): C 174.635 174.635 174.469 0.166 RESID 65 (I): CA 59.785 59.785 60.329 -0.544 RESID 65 (I): CB 35.970 35.970 38.468 -2.498 RESID 65 (I): H 8.626 8.626 8.692 -0.066 RESID 66 (D): N 127.369 127.369 128.212 -0.843 RESID 66 (D): C 174.467 174.467 174.874 -0.407 RESID 66 (D): CA 56.148 56.148 55.496 0.652 RESID 66 (D): CB 38.893 38.893 40.111 -1.218 RESID 66 (D): H 8.866 8.866 8.393 0.473 RESID 67 (D): N 113.944 113.944 112.681 1.263 RESID 67 (D): HA 4.070 4.070 3.661 0.409 RESID 67 (D): C 174.427 174.427 174.913 -0.486 RESID 67 (D): CA 55.156 55.156 54.904 0.252 RESID 67 (D): CB 40.421 40.421 39.572 0.849 RESID 67 (D): H 8.434 8.434 8.521 -0.087 RESID 68 (K): N 119.956 119.956 117.418 2.538 RESID 68 (K): HA 4.572 4.572 4.628 -0.056 RESID 68 (K): C 174.040 174.040 174.625 -0.585 RESID 68 (K): CA 54.676 54.676 55.093 -0.417 RESID 68 (K): CB 35.489 35.489 35.934 -0.445 RESID 68 (K): H 7.577 7.577 7.127 0.450 RESID 69 (W): N 122.853 122.853 123.721 -0.868 RESID 69 (W): HA 4.854 4.854 5.707 -0.853 RESID 69 (W): C 176.556 176.556 176.101 0.455 RESID 69 (W): CA 56.882 56.882 55.541 1.341 RESID 69 (W): CB 28.888 28.888 31.996 -3.108 RESID 69 (W): H 8.687 8.687 8.760 -0.073 RESID 70 (V): N 127.990 127.990 121.801 6.189 RESID 70 (V): HA 4.129 4.129 4.466 -0.337 RESID 70 (V): C 173.745 173.745 174.433 -0.688 RESID 70 (V): CA 62.587 62.587 60.891 1.696 RESID 70 (V): CB 34.259 34.259 35.376 -1.117 RESID 70 (V): H 9.547 9.547 8.303 1.244 RESID 71 (A): N 129.558 129.558 125.586 3.972 RESID 71 (A): HA 4.967 4.967 4.619 0.348 RESID 71 (A): C 176.223 176.223 176.204 0.019 RESID 71 (A): CA 50.761 50.761 52.116 -1.355 RESID 71 (A): CB 21.705 21.705 20.608 1.097 RESID 71 (A): H 8.255 8.255 8.683 -0.428 RESID 72 (D): N 111.587 111.587 120.792 -9.205 RESID 72 (D): HA 4.074 4.074 4.578 -0.504 RESID 72 (D): C 177.047 177.047 177.128 -0.081 RESID 72 (D): CA 56.238 56.238 54.425 1.813 RESID 72 (D): CB 40.919 40.919 41.577 -0.658 RESID 72 (D): H 7.976 7.976 8.130 -0.154 RESID 73 (S): N 121.884 121.884 117.934 3.950 RESID 73 (S): HA 4.703 4.703 3.784 0.919 RESID 73 (S): C 174.737 174.737 175.615 -0.878 RESID 73 (S): CA 63.512 63.512 60.322 3.190 RESID 73 (S): CB 29.925 29.925 62.314 -32.389 RESID 73 (S): H 9.236 9.236 8.326 0.910 RESID 74 (D): N 120.812 120.812 120.957 -0.145 RESID 74 (D): HA 4.228 4.228 4.589 -0.361 RESID 74 (D): C 178.633 178.633 177.184 1.449 RESID 74 (D): CA 57.903 57.903 56.014 1.889 RESID 74 (D): CB 40.768 40.768 40.378 0.390 RESID 74 (D): H 8.115 8.115 8.631 -0.516 RESID 75 (V): N 122.478 122.478 114.881 7.597 RESID 75 (V): HA 3.542 3.542 4.230 -0.688 RESID 75 (V): C 179.590 179.590 176.881 2.709 RESID 75 (V): CA 65.454 65.454 63.802 1.652 RESID 75 (V): CB 29.243 29.243 32.283 -3.040 RESID 75 (V): H 7.368 7.368 7.401 -0.033 RESID 76 (I): N 118.682 118.682 120.927 -2.245 RESID 76 (I): HA 3.090 3.090 3.692 -0.602 RESID 76 (I): C 177.629 177.629 177.296 0.333 RESID 76 (I): CA 65.986 65.986 65.284 0.702 RESID 76 (I): CB 38.893 38.893 37.919 0.974 RESID 76 (I): H 8.717 8.717 7.472 1.245 RESID 77 (V): N 112.358 112.358 116.388 -4.030 RESID 77 (V): HA 3.644 3.644 3.670 -0.026 RESID 77 (V): C 178.463 178.463 176.863 1.600 RESID 77 (V): CA 66.791 66.791 64.918 1.873 RESID 77 (V): CB 30.486 30.486 32.056 -1.570 RESID 77 (V): H 7.923 7.923 7.278 0.645 RESID 78 (G): N 108.147 108.147 106.573 1.574 RESID 78 (G): C 176.557 176.557 175.707 0.850 RESID 78 (G): CA 46.996 46.996 46.232 0.764 RESID 78 (G): H 7.373 7.373 7.334 0.039 RESID 79 (I): N 124.258 124.258 123.737 0.521 RESID 79 (I): HA 3.789 3.789 3.780 0.009 RESID 79 (I): C 178.569 178.569 177.759 0.810 RESID 79 (I): CA 64.946 64.946 64.146 0.800 RESID 79 (I): H 7.900 7.900 7.913 -0.013 RESID 80 (L): N 117.638 117.638 120.646 -3.008 RESID 80 (L): HA 3.721 3.721 3.951 -0.230 RESID 80 (L): C 178.708 178.708 178.017 0.691 RESID 80 (L): CA 57.887 57.887 58.854 -0.967 RESID 80 (L): CB 41.708 41.708 41.547 0.161 RESID 80 (L): H 8.332 8.332 8.041 0.291 RESID 81 (E): N 117.844 117.844 117.065 0.779 RESID 81 (E): HA 3.630 3.630 4.051 -0.421 RESID 81 (E): C 177.263 177.263 179.624 -2.361 RESID 81 (E): CA 58.441 58.441 59.071 -0.630 RESID 81 (E): CB 29.607 29.607 29.117 0.490 RESID 81 (E): H 7.444 7.444 7.921 -0.477 RESID 82 (E): N 117.032 117.032 119.544 -2.512 RESID 82 (E): HA 3.860 3.860 4.136 -0.276 RESID 82 (E): C 178.850 178.850 177.907 0.943 RESID 82 (E): CA 58.686 58.686 58.485 0.201 RESID 82 (E): CB 29.866 29.866 29.908 -0.042 RESID 82 (E): H 7.352 7.352 7.799 -0.447 RESID 83 (K): N 115.040 115.040 116.048 -1.008 RESID 83 (K): HA 4.012 4.012 4.370 -0.358 RESID 83 (K): C 176.701 176.701 175.977 0.724 RESID 83 (K): CA 57.068 57.068 55.856 1.212 RESID 83 (K): CB 33.157 33.157 32.571 0.586 RESID 83 (K): H 8.178 8.178 7.690 0.488 RESID 84 (N): N 115.812 115.812 120.383 -4.571 RESID 84 (N): HA 5.094 5.094 4.725 0.369 RESID 84 (N): CA 50.993 50.993 52.378 -1.385 RESID 84 (N): H 7.568 7.568 7.361 0.207 RESID 85 (P): HA 4.522 4.522 4.351 0.171 RESID 88 (P): HA 4.404 4.404 4.617 -0.213 RESID 88 (P): C 177.373 177.373 176.035 1.338 RESID 88 (P): CA 63.203 63.203 62.654 0.548 RESID 88 (P): CB 32.108 32.108 32.782 -0.674 RESID 89 (L): N 122.635 122.635 123.497 -0.862 RESID 89 (L): HA 4.527 4.527 4.615 -0.088 RESID 89 (L): C 175.965 175.965 176.130 -0.165 RESID 89 (L): CA 53.265 53.265 54.282 -1.017 RESID 89 (L): CB 44.294 44.294 42.539 1.755 RESID 89 (L): H 9.718 9.718 8.449 1.269 RESID 90 (A): N 122.752 122.752 123.074 -0.322 RESID 90 (A): HA 4.026 4.026 4.348 -0.322 RESID 90 (A): C 177.874 177.874 177.137 0.737 RESID 90 (A): CA 53.715 53.715 52.249 1.466 RESID 90 (A): CB 18.560 18.560 17.562 0.998 RESID 90 (A): H 7.170 7.170 8.138 -0.968 RESID 91 (T): N 122.865 122.865 119.759 3.106 RESID 91 (T): HA 4.369 4.369 4.583 -0.214 RESID 91 (T): CA 61.192 61.192 59.128 2.064 RESID 91 (T): H 8.714 8.714 7.754 0.960 RESID 92 (P): HA 5.148 5.148 4.903 0.245 RESID 93 (P): HA 4.065 4.065 4.393 -0.328 RESID 93 (P): C 178.504 178.504 177.918 0.586 RESID 93 (P): CA 65.229 65.229 62.579 2.650 RESID 93 (P): CB 31.823 31.823 32.056 -0.233 RESID 94 (E): N 117.719 117.719 118.653 -0.934 RESID 94 (E): HA 3.924 3.924 3.907 0.017 RESID 94 (E): C 177.340 177.340 179.031 -1.691 RESID 94 (E): CA 58.483 58.483 58.982 -0.499 RESID 94 (E): CB 27.860 27.860 28.874 -1.014 RESID 94 (E): H 9.612 9.612 8.314 1.298 RESID 95 (F): N 117.543 117.543 117.488 0.055 RESID 95 (F): HA 4.948 4.948 4.141 0.807 RESID 95 (F): C 175.509 175.509 177.418 -1.909 RESID 95 (F): CA 54.683 54.683 59.963 -5.280 RESID 95 (F): CB 40.003 40.003 37.648 2.355 RESID 95 (F): H 7.890 7.890 7.279 0.611 RESID 96 (A): N 119.931 119.931 121.719 -1.788 RESID 96 (A): HA 3.799 3.799 4.148 -0.349 RESID 96 (A): C 178.386 178.386 179.214 -0.828 RESID 96 (A): CA 55.419 55.419 54.739 0.680 RESID 96 (A): CB 18.822 18.822 18.618 0.204 RESID 96 (A): H 7.194 7.194 7.748 -0.554 RESID 97 (S): N 109.667 109.667 115.222 -5.555 RESID 97 (S): HA 4.510 4.510 4.305 0.205 RESID 97 (S): C 175.082 175.082 176.783 -1.701 RESID 97 (S): CA 57.679 57.679 61.105 -3.426 RESID 97 (S): CB 63.729 63.729 62.539 1.190 RESID 97 (S): H 8.379 8.379 7.546 0.833 RESID 98 (V): N 126.440 126.440 123.624 2.816 RESID 98 (V): HA 3.441 3.441 3.739 -0.298 RESID 98 (V): C 176.681 176.681 178.461 -1.780 RESID 98 (V): CA 64.899 64.899 66.389 -1.490 RESID 98 (V): CB 30.148 30.148 31.430 -1.282 RESID 98 (V): H 7.190 7.190 7.751 -0.561 RESID 99 (G): N 113.063 113.063 107.739 5.324 RESID 99 (G): C 177.175 177.175 175.648 1.527 RESID 99 (G): CA 45.430 45.430 47.671 -2.241 RESID 99 (G): H 8.628 8.628 8.263 0.365 RESID 100 (S): N 116.309 116.309 115.779 0.530 RESID 100 (S): HA 3.964 3.964 4.581 -0.617 RESID 100 (S): C 176.123 176.123 175.547 0.576 RESID 100 (S): CA 61.835 61.835 60.310 1.525 RESID 100 (S): CB 63.268 63.268 62.441 0.827 RESID 100 (S): H 7.899 7.899 7.981 -0.082 RESID 101 (K): N 119.823 119.823 120.668 -0.845 RESID 101 (K): HA 4.489 4.489 4.370 0.119 RESID 101 (K): C 178.306 178.306 177.563 0.743 RESID 101 (K): CA 55.992 55.992 58.267 -2.275 RESID 101 (K): CB 31.858 31.858 33.421 -1.563 RESID 101 (K): H 9.026 9.026 7.786 1.240 RESID 102 (I): N 123.208 123.208 120.397 2.811 RESID 102 (I): HA 4.196 4.196 4.038 0.158 RESID 102 (I): C 176.462 176.462 177.829 -1.367 RESID 102 (I): CA 66.851 66.851 64.399 2.452 RESID 102 (I): H 7.902 7.902 7.464 0.438 RESID 103 (F): N 119.708 119.708 121.448 -1.740 RESID 103 (F): CA 63.818 63.818 62.546 1.272 RESID 103 (F): H 9.664 9.664 8.368 1.296 RESID 104 (P): HA 3.815 3.815 3.603 0.212 RESID 104 (P): C 179.640 179.640 178.527 1.113 RESID 104 (P): CA 65.727 65.727 65.205 0.522 RESID 104 (P): CB 30.011 30.011 30.630 -0.619 RESID 105 (S): N 113.094 113.094 115.852 -2.758 RESID 105 (S): HA 4.097 4.097 3.612 0.485 RESID 105 (S): C 176.990 176.990 176.188 0.802 RESID 105 (S): CA 62.385 62.385 60.780 1.605 RESID 105 (S): H 7.191 7.191 7.421 -0.230 RESID 106 (F): N 128.207 128.207 121.226 6.981 RESID 106 (F): HA 4.336 4.336 4.319 0.017 RESID 106 (F): C 174.640 174.640 177.084 -2.444 RESID 106 (F): CA 59.637 59.637 59.294 0.343 RESID 106 (F): CB 36.845 36.845 37.865 -1.020 RESID 106 (F): H 8.767 8.767 7.767 1.000 RESID 107 (V): N 122.668 122.668 121.846 0.822 RESID 107 (V): HA 1.926 1.926 3.672 -1.746 RESID 107 (V): C 177.013 177.013 177.816 -0.803 RESID 107 (V): CA 66.785 66.785 66.356 0.429 RESID 107 (V): CB 31.227 31.227 31.477 -0.250 RESID 107 (V): H 7.656 7.656 6.953 0.703 RESID 108 (K): N 115.475 115.475 120.318 -4.843 RESID 108 (K): HA 3.670 3.670 4.041 -0.371 RESID 108 (K): C 179.042 179.042 178.819 0.223 RESID 108 (K): CA 59.396 59.396 59.587 -0.191 RESID 108 (K): CB 32.539 32.539 32.365 0.174 RESID 108 (K): H 7.124 7.124 7.258 -0.134 RESID 109 (F): N 118.134 118.134 115.494 2.640 RESID 109 (F): HA 4.685 4.685 4.420 0.265 RESID 109 (F): C 177.169 177.169 177.837 -0.668 RESID 109 (F): CA 57.809 57.809 58.668 -0.859 RESID 109 (F): CB 39.427 39.427 38.663 0.764 RESID 109 (F): H 7.239 7.239 7.897 -0.658 RESID 110 (L): N 121.378 121.378 119.993 1.385 RESID 110 (L): HA 2.948 2.948 4.370 -1.422 RESID 110 (L): C 176.756 176.756 178.201 -1.445 RESID 110 (L): CA 57.958 57.958 57.944 0.014 RESID 110 (L): CB 40.379 40.379 41.805 -1.426 RESID 110 (L): H 8.673 8.673 7.592 1.081 RESID 111 (K): N 111.191 111.191 118.017 -6.826 RESID 111 (K): HA 3.684 3.684 4.434 -0.750 RESID 111 (K): C 175.985 175.985 176.586 -0.601 RESID 111 (K): CA 57.117 57.117 57.217 -0.100 RESID 111 (K): CB 33.039 33.039 32.972 0.067 RESID 111 (K): H 7.099 7.099 7.830 -0.731 RESID 112 (S): N 114.765 114.765 114.288 0.477 RESID 112 (S): HA 4.018 4.018 4.709 -0.691 RESID 112 (S): C 176.588 176.588 174.151 2.437 RESID 112 (S): CA 58.864 58.864 57.396 1.468 RESID 112 (S): CB 62.564 62.564 63.658 -1.094 RESID 112 (S): H 6.943 6.943 7.789 -0.846 RESID 113 (K): N 128.239 128.239 128.399 -0.160 RESID 113 (K): HA 4.578 4.578 4.512 0.066 RESID 113 (K): C 175.235 175.235 175.496 -0.261 RESID 113 (K): CA 54.420 54.420 55.897 -1.477 RESID 113 (K): CB 32.703 32.703 31.812 0.890 RESID 113 (K): H 8.918 8.918 8.915 0.003 RESID 114 (D): N 120.988 120.988 121.401 -0.413 RESID 114 (D): HA 5.075 5.075 4.843 0.232 RESID 114 (D): CA 50.164 50.164 51.593 -1.429 RESID 114 (D): H 7.975 7.975 7.675 0.300 RESID 115 (P): HA 4.462 4.462 4.402 0.060 RESID 115 (P): C 177.103 177.103 175.781 1.322 RESID 115 (P): CA 63.487 63.487 62.662 0.825 RESID 115 (P): CB 32.451 32.451 30.297 2.155 RESID 116 (N): N 115.697 115.697 121.214 -5.517 RESID 116 (N): HA 4.930 4.930 4.482 0.448 RESID 116 (N): C 175.666 175.666 174.408 1.258 RESID 116 (N): CA 52.966 52.966 53.610 -0.644 RESID 116 (N): CB 39.101 39.101 38.234 0.867 RESID 116 (N): H 8.319 8.319 7.965 0.354 RESID 117 (D): N 118.852 118.852 125.463 -6.611 RESID 117 (D): HA 4.291 4.291 4.685 -0.394 RESID 117 (D): CA 54.398 54.398 55.670 -1.272 RESID 117 (D): H 7.623 7.623 7.811 -0.188 RESID 118 (G): N 108.732 108.732 108.643 0.089 RESID 118 (G): C 176.672 176.672 175.706 0.966 RESID 118 (G): CA 45.699 45.699 47.364 -1.665 RESID 118 (G): H 8.589 8.589 8.814 -0.225 RESID 119 (T): N 116.328 116.328 116.162 0.166 RESID 119 (T): HA 3.826 3.826 3.717 0.109 RESID 119 (T): C 179.237 179.237 175.749 3.488 RESID 119 (T): CA 65.725 65.725 66.143 -0.418 RESID 119 (T): CB 69.060 69.060 68.595 0.465 RESID 119 (T): H 8.827 8.827 7.807 1.020 RESID 120 (E): N 127.137 127.137 120.776 6.361 RESID 120 (E): HA 2.222 2.222 3.900 -1.678 RESID 120 (E): C 177.416 177.416 178.053 -0.637 RESID 120 (E): CA 59.576 59.576 58.660 0.916 RESID 120 (E): H 8.719 8.719 8.241 0.478 RESID 121 (Q): N 117.420 117.420 117.924 -0.504 RESID 121 (Q): HA 4.233 4.233 4.198 0.035 RESID 121 (Q): C 178.081 178.081 177.843 0.238 RESID 121 (Q): CA 59.728 59.728 57.581 2.147 RESID 121 (Q): CB 27.025 27.025 28.609 -1.584 RESID 121 (Q): H 7.778 7.778 7.764 0.014 RESID 122 (A): N 121.070 121.070 123.177 -2.107 RESID 122 (A): HA 4.063 4.063 4.230 -0.167 RESID 122 (A): C 180.410 180.410 179.294 1.116 RESID 122 (A): CA 55.013 55.013 54.688 0.325 RESID 122 (A): CB 18.039 18.039 18.364 -0.325 RESID 122 (A): H 7.773 7.773 7.338 0.435 RESID 123 (L): N 118.605 118.605 120.606 -2.001 RESID 123 (L): HA 4.067 4.067 4.283 -0.216 RESID 123 (L): C 178.651 178.651 178.314 0.337 RESID 123 (L): CA 57.624 57.624 57.399 0.225 RESID 123 (L): CB 40.392 40.392 41.953 -1.561 RESID 123 (L): H 7.185 7.185 7.597 -0.412 RESID 124 (L): N 120.280 120.280 120.584 -0.304 RESID 124 (L): HA 3.960 3.960 4.173 -0.213 RESID 124 (L): C 179.228 179.228 178.629 0.599 RESID 124 (L): CA 58.625 58.625 58.706 -0.081 RESID 124 (L): CB 41.753 41.753 41.866 -0.113 RESID 124 (L): H 8.513 8.513 7.797 0.716 RESID 125 (E): N 118.247 118.247 117.070 1.177 RESID 125 (E): HA 3.941 3.941 4.125 -0.184 RESID 125 (E): C 176.250 176.250 179.240 -2.990 RESID 125 (E): CA 59.513 59.513 59.443 0.070 RESID 125 (E): CB 32.896 32.896 29.021 3.875 RESID 125 (E): H 8.398 8.398 7.906 0.492 RESID 126 (E): N 118.526 118.526 119.408 -0.882 RESID 126 (E): HA 4.661 4.661 4.277 0.384 RESID 126 (E): C 180.722 180.722 179.158 1.564 RESID 126 (E): CA 58.824 58.824 58.432 0.392 RESID 126 (E): CB 29.540 29.540 29.371 0.169 RESID 126 (E): H 7.480 7.480 7.604 -0.124 RESID 127 (L): N 121.843 121.843 120.079 1.764 RESID 127 (L): HA 3.979 3.979 4.198 -0.219 RESID 127 (L): C 178.723 178.723 178.891 -0.168 RESID 127 (L): CA 58.141 58.141 57.295 0.846 RESID 127 (L): CB 42.060 42.060 41.648 0.413 RESID 127 (L): H 8.580 8.580 8.376 0.204 RESID 128 (K): N 121.130 121.130 119.588 1.542 RESID 128 (K): HA 3.805 3.805 4.071 -0.266 RESID 128 (K): C 179.386 179.386 178.476 0.910 RESID 128 (K): CA 59.767 59.767 59.676 0.091 RESID 128 (K): CB 32.086 32.086 32.132 -0.046 RESID 128 (K): H 9.034 9.034 8.158 0.876 RESID 129 (A): N 123.054 123.054 122.571 0.483 RESID 129 (A): HA 4.168 4.168 4.212 -0.044 RESID 129 (A): C 181.182 181.182 179.587 1.595 RESID 129 (A): CA 54.822 54.822 54.945 -0.123 RESID 129 (A): CB 17.462 17.462 18.232 -0.770 RESID 129 (A): H 7.878 7.878 7.442 0.436 RESID 130 (L): N 121.009 121.009 119.431 1.578 RESID 130 (L): HA 3.984 3.984 4.120 -0.136 RESID 130 (L): C 177.426 177.426 178.265 -0.839 RESID 130 (L): CA 57.653 57.653 57.967 -0.314 RESID 130 (L): CB 40.935 40.935 41.758 -0.823 RESID 130 (L): H 7.564 7.564 7.625 -0.061 RESID 131 (D): N 120.652 120.652 118.666 1.986 RESID 131 (D): HA 4.144 4.144 4.352 -0.208 RESID 131 (D): C 177.697 177.697 178.181 -0.484 RESID 131 (D): CA 59.192 59.192 58.110 1.082 RESID 131 (D): CB 44.040 44.040 40.779 3.261 RESID 131 (D): H 8.426 8.426 8.358 0.068 RESID 132 (G): N 102.718 102.718 107.297 -4.579 RESID 132 (G): C 176.694 176.694 176.298 0.396 RESID 132 (G): CA 46.864 46.864 47.137 -0.273 RESID 132 (G): H 8.349 8.349 8.119 0.230 RESID 133 (H): N 122.295 122.295 121.615 0.680 RESID 133 (H): HA 4.125 4.125 4.381 -0.256 RESID 133 (H): C 177.935 177.935 177.857 0.078 RESID 133 (H): CA 60.850 60.850 60.251 0.599 RESID 133 (H): CB 31.196 31.196 30.073 1.123 RESID 133 (H): H 7.856 7.856 7.664 0.192 RESID 134 (L): N 119.514 119.514 119.423 0.091 RESID 134 (L): HA 4.213 4.213 4.091 0.122 RESID 134 (L): C 178.328 178.328 178.744 -0.416 RESID 134 (L): CA 56.394 56.394 58.230 -1.836 RESID 134 (L): CB 43.012 43.012 41.884 1.128 RESID 134 (L): H 8.257 8.257 8.343 -0.086 RESID 135 (K): N 119.999 119.999 118.170 1.829 RESID 135 (K): HA 2.763 2.763 3.777 -1.014 RESID 135 (K): C 176.746 176.746 178.331 -1.585 RESID 135 (K): CA 59.281 59.281 58.492 0.788 RESID 135 (K): CB 32.223 32.223 31.642 0.581 RESID 135 (K): H 7.679 7.679 7.565 0.114 RESID 136 (V): N 112.493 112.493 119.547 -7.054 RESID 136 (V): HA 3.730 3.730 3.672 0.058 RESID 136 (V): C 176.418 176.418 177.769 -1.351 RESID 136 (V): CA 62.940 62.940 64.981 -2.042 RESID 136 (V): CB 33.427 33.427 31.853 1.574 RESID 136 (V): H 6.428 6.428 7.816 -1.388 RESID 137 (H): N 117.159 117.159 116.473 0.686 RESID 137 (H): HA 4.490 4.490 4.487 0.003 RESID 137 (H): C 172.863 172.863 176.535 -3.672 RESID 137 (H): CA 55.224 55.224 58.101 -2.877 RESID 137 (H): CB 29.640 29.640 31.320 -1.680 RESID 137 (H): H 8.040 8.040 7.928 0.112 RESID 138 (G): N 104.231 104.231 107.702 -3.471 RESID 138 (G): CA 44.931 44.931 44.863 0.068 RESID 138 (G): H 7.314 7.314 8.439 -1.125 RESID 139 (P): HA 4.655 4.655 4.326 0.329 RESID 139 (P): C 175.688 175.688 176.823 -1.135 RESID 139 (P): CA 64.247 64.247 62.843 1.403 RESID 139 (P): CB 34.522 34.522 32.277 2.245 RESID 140 (F): N 117.517 117.517 115.613 1.904 RESID 140 (F): HA 5.063 5.063 4.558 0.505 RESID 140 (F): C 176.165 176.165 178.062 -1.897 RESID 140 (F): CA 56.863 56.863 59.178 -2.315 RESID 140 (F): CB 38.670 38.670 39.054 -0.384 RESID 140 (F): H 8.326 8.326 7.912 0.414 RESID 141 (I): N 119.485 119.485 121.528 -2.043 RESID 141 (I): HA 5.563 5.563 3.672 1.891 RESID 141 (I): C 176.113 176.113 175.810 0.303 RESID 141 (I): CA 66.078 66.078 63.443 2.635 RESID 141 (I): CB 35.729 35.729 38.141 -2.412 RESID 141 (I): H 9.250 9.250 8.989 0.261 RESID 142 (A): N 117.432 117.432 119.077 -1.645 RESID 142 (A): HA 4.269 4.269 2.928 1.341 RESID 142 (A): C 177.145 177.145 177.453 -0.308 RESID 142 (A): CA 49.064 49.064 51.871 -2.807 RESID 142 (A): CB 19.320 19.320 19.067 0.253 RESID 142 (A): H 9.176 9.176 7.690 1.486 RESID 143 (G): N 111.518 111.518 106.050 5.468 RESID 143 (G): C 173.768 173.768 174.252 -0.484 RESID 143 (G): CA 45.621 45.621 45.672 -0.051 RESID 143 (G): H 7.535 7.535 8.145 -0.610 RESID 144 (E): N 121.721 121.721 118.147 3.574 RESID 144 (E): HA 3.996 3.996 4.599 -0.603 RESID 144 (E): C 176.140 176.140 175.655 0.485 RESID 144 (E): CA 58.355 58.355 56.525 1.830 RESID 144 (E): CB 30.601 30.601 32.403 -1.802 RESID 144 (E): H 8.597 8.597 8.427 0.170 RESID 145 (K): N 116.857 116.857 117.529 -0.672 RESID 145 (K): HA 4.564 4.564 4.767 -0.203 RESID 145 (K): C 174.738 174.738 174.600 0.138 RESID 145 (K): CA 53.925 53.925 55.363 -1.438 RESID 145 (K): CB 34.238 34.238 34.722 -0.485 RESID 145 (K): H 7.804 7.804 8.001 -0.197 RESID 146 (I): N 124.311 124.311 122.714 1.597 RESID 146 (I): HA 3.373 3.373 4.005 -0.632 RESID 146 (I): C 173.792 173.792 176.254 -2.462 RESID 146 (I): CA 60.869 60.869 62.001 -1.132 RESID 146 (I): CB 38.255 38.255 35.194 3.061 RESID 146 (I): H 7.642 7.642 8.606 -0.964 RESID 147 (T): N 115.527 115.527 122.948 -7.421 RESID 147 (T): HA 4.527 4.527 4.674 -0.147 RESID 147 (T): C 174.412 174.412 174.788 -0.376 RESID 147 (T): CA 60.360 60.360 60.215 0.145 RESID 147 (T): H 9.269 9.269 8.516 0.753 RESID 148 (A): N 122.973 122.973 124.022 -1.049 RESID 148 (A): HA 5.150 5.150 4.119 1.031 RESID 148 (A): C 178.112 178.112 178.968 -0.856 RESID 148 (A): CA 55.486 55.486 55.172 0.314 RESID 148 (A): CB 18.679 18.679 18.457 0.222 RESID 148 (A): H 9.437 9.437 8.377 1.060 RESID 149 (V): N 118.259 118.259 112.133 6.126 RESID 149 (V): HA 4.539 4.539 3.989 0.550 RESID 149 (V): C 176.894 176.894 177.481 -0.587 RESID 149 (V): CA 65.622 65.622 64.074 1.548 RESID 149 (V): CB 31.234 31.234 31.355 -0.121 RESID 149 (V): H 8.323 8.323 7.843 0.480 RESID 150 (D): N 120.174 120.174 121.994 -1.820 RESID 150 (D): HA 4.679 4.679 4.689 -0.010 RESID 150 (D): C 177.676 177.676 178.384 -0.708 RESID 150 (D): CA 57.495 57.495 57.500 -0.005 RESID 150 (D): H 7.439 7.439 7.978 -0.539 RESID 151 (L): N 114.948 114.948 119.272 -4.324 RESID 151 (L): HA 4.034 4.034 4.049 -0.015 RESID 151 (L): C 176.209 176.209 178.587 -2.378 RESID 151 (L): CA 56.065 56.065 57.786 -1.721 RESID 151 (L): CB 38.974 38.974 41.686 -2.712 RESID 151 (L): H 7.155 7.155 7.494 -0.339 RESID 152 (S): N 108.625 108.625 113.968 -5.343 RESID 152 (S): HA 4.075 4.075 4.290 -0.215 RESID 152 (S): C 177.938 177.938 176.255 1.683 RESID 152 (S): CA 59.097 59.097 61.108 -2.011 RESID 152 (S): CB 63.736 63.736 63.324 0.412 RESID 152 (S): H 7.483 7.483 7.976 -0.493 RESID 153 (L): N 119.508 119.508 122.807 -3.299 RESID 153 (L): HA 3.650 3.650 4.644 -0.994 RESID 153 (L): C 179.297 179.297 177.692 1.605 RESID 153 (L): CA 57.196 57.196 56.420 0.776 RESID 153 (L): CB 42.440 42.440 42.231 0.209 RESID 153 (L): H 8.230 8.230 7.344 0.886 RESID 154 (A): N 120.719 120.719 122.752 -2.033 RESID 154 (A): HA 4.195 4.195 4.405 -0.210 RESID 154 (A): CA 57.740 57.740 57.204 0.536 RESID 154 (A): H 8.794 8.794 8.274 0.520 RESID 155 (P): HA 4.404 4.404 4.416 -0.012 RESID 155 (P): C 178.910 178.910 178.538 0.372 RESID 155 (P): CA 66.174 66.174 65.062 1.112 RESID 155 (P): CB 33.708 33.708 31.484 2.224 RESID 156 (K): N 113.941 113.941 118.877 -4.936 RESID 156 (K): HA 3.796 3.796 4.329 -0.533 RESID 156 (K): C 178.308 178.308 178.967 -0.659 RESID 156 (K): CA 60.006 60.006 59.597 0.409 RESID 156 (K): CB 33.227 33.227 32.330 0.897 RESID 156 (K): H 6.614 6.614 7.661 -1.047 RESID 157 (L): N 118.447 118.447 120.144 -1.697 RESID 157 (L): HA 4.158 4.158 3.840 0.318 RESID 157 (L): C 177.812 177.812 178.590 -0.778 RESID 157 (L): CA 57.313 57.313 57.550 -0.236 RESID 157 (L): CB 41.238 41.238 41.612 -0.374 RESID 157 (L): H 8.666 8.666 7.951 0.715 RESID 158 (Y): N 120.992 120.992 121.161 -0.169 RESID 158 (Y): HA 4.526 4.526 4.212 0.314 RESID 158 (Y): C 176.573 176.573 177.109 -0.536 RESID 158 (Y): CA 60.699 60.699 62.102 -1.403 RESID 158 (Y): CB 38.360 38.360 38.413 -0.053 RESID 158 (Y): H 8.222 8.222 7.787 0.435 RESID 159 (H): N 117.511 117.511 118.755 -1.244 RESID 159 (H): HA 4.961 4.961 4.052 0.909 RESID 159 (H): C 176.233 176.233 177.070 -0.837 RESID 159 (H): CA 62.362 62.362 59.725 2.636 RESID 159 (H): CB 33.064 33.064 29.811 3.253 RESID 159 (H): H 7.894 7.894 7.790 0.104 RESID 160 (L): N 118.595 118.595 120.458 -1.863 RESID 160 (L): HA 3.924 3.924 3.779 0.145 RESID 160 (L): C 181.631 181.631 178.111 3.520 RESID 160 (L): CA 58.364 58.364 58.390 -0.026 RESID 160 (L): CB 42.742 42.742 41.564 1.178 RESID 160 (L): H 7.473 7.473 8.057 -0.584 RESID 161 (E): N 118.293 118.293 118.602 -0.309 RESID 161 (E): HA 3.939 3.939 3.982 -0.043 RESID 161 (E): C 180.563 180.563 179.400 1.163 RESID 161 (E): CA 59.923 59.923 59.337 0.586 RESID 161 (E): CB 29.495 29.495 29.724 -0.229 RESID 161 (E): H 8.316 8.316 7.555 0.761 RESID 162 (V): N 119.129 119.129 119.727 -0.598 RESID 162 (V): HA 3.513 3.513 3.560 -0.047 RESID 162 (V): C 179.398 179.398 177.532 1.866 RESID 162 (V): CA 65.808 65.808 66.052 -0.243 RESID 162 (V): CB 32.958 32.958 31.442 1.516 RESID 162 (V): H 8.397 8.397 7.365 1.032 RESID 163 (A): N 120.742 120.742 121.844 -1.102 RESID 163 (A): HA 4.206 4.206 4.026 0.180 RESID 163 (A): C 180.515 180.515 179.191 1.324 RESID 163 (A): CA 55.827 55.827 54.859 0.968 RESID 163 (A): CB 17.682 17.682 18.377 -0.695 RESID 163 (A): H 9.277 9.277 7.215 2.062 RESID 164 (L): N 115.458 115.458 119.657 -4.199 RESID 164 (L): HA 4.109 4.109 4.193 -0.084 RESID 164 (L): C 181.204 181.204 178.957 2.247 RESID 164 (L): CA 58.640 58.640 57.494 1.146 RESID 164 (L): CB 39.383 39.383 41.750 -2.367 RESID 164 (L): H 8.525 8.525 8.200 0.325 RESID 165 (G): N 107.554 107.554 105.475 2.079 RESID 165 (G): C 174.685 174.685 175.183 -0.498 RESID 165 (G): CA 47.944 47.944 47.022 0.923 RESID 165 (G): H 7.708 7.708 7.937 -0.229 RESID 166 (H): N 117.417 117.417 120.006 -2.589 RESID 166 (H): C 176.322 176.322 176.531 -0.209 RESID 166 (H): CA 59.279 59.279 58.538 0.741 RESID 166 (H): CB 30.116 30.116 30.458 -0.342 RESID 166 (H): H 7.736 7.736 7.554 0.182 RESID 167 (F): N 112.250 112.250 118.759 -6.509 RESID 167 (F): HA 4.102 4.102 4.562 -0.460 RESID 167 (F): C 176.903 176.903 176.451 0.452 RESID 167 (F): CA 61.180 61.180 59.720 1.460 RESID 167 (F): CB 38.985 38.985 40.699 -1.714 RESID 167 (F): H 8.760 8.760 8.030 0.730 RESID 168 (K): N 113.086 113.086 119.922 -6.836 RESID 168 (K): HA 4.519 4.519 4.362 0.157 RESID 168 (K): C 174.898 174.898 175.260 -0.362 RESID 168 (K): CA 54.591 54.591 55.256 -0.665 RESID 168 (K): CB 33.979 33.979 32.284 1.695 RESID 168 (K): H 7.000 7.000 7.820 -0.820 RESID 169 (N): N 117.959 117.959 119.962 -2.003 RESID 169 (N): HA 4.655 4.655 4.714 -0.059 RESID 169 (N): C 173.795 173.795 174.367 -0.572 RESID 169 (N): CA 54.057 54.057 54.453 -0.396 RESID 169 (N): CB 37.434 37.434 38.636 -1.202 RESID 169 (N): H 7.102 7.102 8.246 -1.144 RESID 170 (W): N 121.790 121.790 129.220 -7.430 RESID 170 (W): HA 5.407 5.407 4.873 0.534 RESID 170 (W): CA 56.113 56.113 54.351 1.762 RESID 170 (W): H 7.586 7.586 8.224 -0.638 RESID 171 (P): HA 4.836 4.836 4.597 0.239 RESID 172 (I): N 119.720 119.720 121.306 -1.586 RESID 172 (I): HA 4.198 4.198 4.124 0.074 RESID 172 (I): H 7.789 7.789 8.132 -0.343 RESID 173 (P): HA 4.047 4.047 4.429 -0.382 RESID 173 (P): C 176.498 176.498 176.847 -0.349 RESID 173 (P): CA 63.599 63.599 61.740 1.859 RESID 173 (P): CB 32.556 32.556 32.368 0.188 RESID 174 (D): N 119.281 119.281 118.180 1.101 RESID 174 (D): HA 3.941 3.941 4.330 -0.389 RESID 174 (D): C 175.920 175.920 176.662 -0.742 RESID 174 (D): CA 55.465 55.465 55.460 0.005 RESID 174 (D): CB 40.391 40.391 40.042 0.349 RESID 174 (D): H 7.762 7.762 8.555 -0.793 RESID 175 (N): N 112.280 112.280 117.253 -4.973 RESID 175 (N): HA 4.434 4.434 4.560 -0.126 RESID 175 (N): C 176.651 176.651 175.640 1.011 RESID 175 (N): CA 53.285 53.285 54.313 -1.028 RESID 175 (N): CB 36.894 36.894 38.535 -1.641 RESID 175 (N): H 7.679 7.679 8.161 -0.482 RESID 176 (L): N 125.607 125.607 120.130 5.477 RESID 176 (L): HA 4.540 4.540 4.860 -0.320 RESID 176 (L): C 176.867 176.867 176.261 0.606 RESID 176 (L): CA 52.495 52.495 52.861 -0.366 RESID 176 (L): CB 38.112 38.112 40.062 -1.950 RESID 176 (L): H 7.607 7.607 7.833 -0.226 RESID 177 (T): N 110.739 110.739 117.858 -7.119 RESID 177 (T): HA 3.445 3.445 3.990 -0.545 RESID 177 (T): C 176.685 176.685 175.710 0.975 RESID 177 (T): CA 65.191 65.191 65.297 -0.106 RESID 177 (T): CB 68.505 68.505 68.406 0.099 RESID 177 (T): H 7.488 7.488 8.474 -0.986 RESID 178 (H): N 122.244 122.244 119.034 3.210 RESID 178 (H): HA 4.171 4.171 4.542 -0.371 RESID 178 (H): C 178.859 178.859 177.706 1.153 RESID 178 (H): CA 59.568 59.568 60.027 -0.459 RESID 178 (H): CB 28.247 28.247 30.024 -1.778 RESID 178 (H): H 9.053 9.053 8.262 0.791 RESID 179 (V): N 123.441 123.441 120.622 2.819 RESID 179 (V): HA 3.423 3.423 3.815 -0.392 RESID 179 (V): C 176.945 176.945 177.673 -0.728 RESID 179 (V): CA 66.972 66.972 66.022 0.950 RESID 179 (V): CB 31.530 31.530 31.769 -0.239 RESID 179 (V): H 8.326 8.326 7.617 0.709 RESID 180 (L): N 118.738 118.738 121.300 -2.562 RESID 180 (L): HA 3.832 3.832 3.951 -0.119 RESID 180 (L): C 179.703 179.703 178.278 1.425 RESID 180 (L): CA 58.392 58.392 58.430 -0.038 RESID 180 (L): CB 40.831 40.831 41.614 -0.783 RESID 180 (L): H 8.101 8.101 8.313 -0.212 RESID 181 (N): N 118.392 118.392 117.077 1.315 RESID 181 (N): HA 4.211 4.211 4.352 -0.141 RESID 181 (N): C 176.060 176.060 177.653 -1.593 RESID 181 (N): CA 56.132 56.132 56.316 -0.184 RESID 181 (N): CB 38.629 38.629 38.431 0.199 RESID 181 (N): H 7.792 7.792 7.929 -0.137 RESID 182 (Y): N 123.053 123.053 122.115 0.938 RESID 182 (Y): HA 4.108 4.108 4.186 -0.078 RESID 182 (Y): C 176.505 176.505 177.919 -1.414 RESID 182 (Y): CA 60.637 60.637 62.075 -1.438 RESID 182 (Y): CB 40.559 40.559 38.682 1.877 RESID 182 (Y): H 7.791 7.791 8.164 -0.373 RESID 183 (I): N 115.660 115.660 118.443 -2.783 RESID 183 (I): HA 4.360 4.360 3.607 0.753 RESID 183 (I): C 178.560 178.560 177.111 1.449 RESID 183 (I): CA 65.564 65.564 62.140 3.424 RESID 183 (I): CB 37.001 37.001 38.009 -1.008 RESID 183 (I): H 8.047 8.047 8.176 -0.129 RESID 184 (K): N 118.817 118.817 121.144 -2.327 RESID 184 (K): HA 3.193 3.193 4.030 -0.837 RESID 184 (K): C 179.627 179.627 179.069 0.558 RESID 184 (K): CA 59.318 59.318 59.909 -0.591 RESID 184 (K): CB 31.946 31.946 32.247 -0.301 RESID 184 (K): H 7.138 7.138 7.586 -0.448 RESID 185 (L): N 119.945 119.945 119.183 0.762 RESID 185 (L): HA 4.546 4.546 4.032 0.514 RESID 185 (L): C 179.984 179.984 179.484 0.500 RESID 185 (L): CA 57.394 57.394 57.655 -0.261 RESID 185 (L): CB 42.484 42.484 42.006 0.478 RESID 185 (L): H 7.714 7.714 7.882 -0.168 RESID 186 (L): N 119.830 119.830 119.797 0.033 RESID 186 (L): HA 3.676 3.676 3.724 -0.048 RESID 186 (L): C 173.819 173.819 178.775 -4.956 RESID 186 (L): CA 57.337 57.337 57.369 -0.032 RESID 186 (L): CB 42.114 42.114 41.310 0.804 RESID 186 (L): H 8.136 8.136 7.389 0.747 RESID 187 (F): N 114.822 114.822 117.921 -3.099 RESID 187 (F): HA 3.792 3.792 4.228 -0.436 RESID 187 (F): C 176.955 176.955 175.591 1.364 RESID 187 (F): CA 55.108 55.108 60.432 -5.324 RESID 187 (F): CB 35.306 35.306 39.493 -4.188 RESID 187 (F): H 8.383 8.383 7.938 0.445 RESID 188 (S): N 110.000 110.000 112.079 -2.079 RESID 188 (S): HA 4.315 4.315 4.466 -0.151 RESID 188 (S): C 174.521 174.521 173.871 0.650 RESID 188 (S): CA 58.577 58.577 57.239 1.338 RESID 188 (S): CB 64.097 64.097 62.750 1.347 RESID 188 (S): H 7.224 7.224 7.568 -0.344 RESID 189 (R): N 122.611 122.611 122.749 -0.138 RESID 189 (R): HA 4.161 4.161 4.639 -0.478 RESID 189 (R): C 174.047 174.047 176.289 -2.242 RESID 189 (R): CA 57.181 57.181 55.489 1.692 RESID 189 (R): CB 31.192 31.192 32.184 -0.992 RESID 189 (R): H 7.250 7.250 7.838 -0.588 RESID 190 (E): N 125.134 125.134 127.464 -2.330 RESID 190 (E): HA 3.858 3.858 3.957 -0.099 RESID 190 (E): C 178.013 178.013 178.375 -0.362 RESID 190 (E): CA 59.803 59.803 60.016 -0.213 RESID 190 (E): CB 29.301 29.301 29.567 -0.266 RESID 190 (E): H 9.003 9.003 9.003 0.000 RESID 191 (S): N 112.425 112.425 113.762 -1.337 RESID 191 (S): HA 3.728 3.728 4.208 -0.480 RESID 191 (S): C 175.915 175.915 176.363 -0.448 RESID 191 (S): CA 60.694 60.694 61.414 -0.720 RESID 191 (S): H 8.447 8.447 8.388 0.059 RESID 192 (F): N 126.030 126.030 122.980 3.050 RESID 192 (F): HA 3.455 3.455 4.390 -0.935 RESID 192 (F): C 176.537 176.537 176.967 -0.430 RESID 192 (F): CA 62.399 62.399 60.475 1.924 RESID 192 (F): CB 40.570 40.570 39.138 1.432 RESID 192 (F): H 6.843 6.843 7.617 -0.774 RESID 193 (K): N 118.657 118.657 118.983 -0.326 RESID 193 (K): HA 3.584 3.584 3.810 -0.226 RESID 193 (K): C 179.194 179.194 177.476 1.718 RESID 193 (K): CA 60.325 60.325 59.033 1.292 RESID 193 (K): CB 32.268 32.268 32.431 -0.163 RESID 193 (K): H 8.176 8.176 8.137 0.039 RESID 194 (K): N 113.957 113.957 115.545 -1.588 RESID 194 (K): HA 3.999 3.999 4.117 -0.118 RESID 194 (K): C 177.508 177.508 178.337 -0.829 RESID 194 (K): CA 58.029 58.029 58.300 -0.271 RESID 194 (K): CB 33.705 33.705 33.012 0.693 RESID 194 (K): H 7.980 7.980 7.715 0.265 RESID 195 (T): N 105.020 105.020 110.311 -5.291 RESID 195 (T): HA 4.135 4.135 4.285 -0.150 RESID 195 (T): C 172.172 172.172 175.230 -3.058 RESID 195 (T): CA 60.781 60.781 62.284 -1.503 RESID 195 (T): CB 70.416 70.416 69.630 0.785 RESID 195 (T): H 6.915 6.915 7.580 -0.665 RESID 196 (R): N 120.967 120.967 121.513 -0.546 RESID 196 (R): HA 3.633 3.633 3.724 -0.091 RESID 196 (R): C 174.829 174.829 175.195 -0.366 RESID 196 (R): CA 54.929 54.929 55.583 -0.654 RESID 196 (R): CB 29.579 29.579 30.372 -0.793 RESID 196 (R): H 6.840 6.840 7.070 -0.230 RESID 197 (A): N 125.988 125.988 124.766 1.222 RESID 197 (A): HA 3.620 3.620 4.308 -0.688 RESID 197 (A): C 176.655 176.655 176.845 -0.190 RESID 197 (A): CA 49.903 49.903 51.528 -1.625 RESID 197 (A): CB 19.320 19.320 20.037 -0.717 RESID 197 (A): H 8.141 8.141 7.924 0.217 RESID 198 (A): N 125.248 125.248 123.924 1.324 RESID 198 (A): HA 4.036 4.036 4.410 -0.374 RESID 198 (A): C 178.829 178.829 178.186 0.643 RESID 198 (A): CA 52.408 52.408 51.537 0.871 RESID 198 (A): CB 18.181 18.181 19.969 -1.788 RESID 198 (A): H 9.117 9.117 8.932 0.185 RESID 199 (E): N 125.038 125.038 125.784 -0.746 RESID 199 (E): HA 4.177 4.177 3.960 0.217 RESID 199 (E): C 178.385 178.385 177.682 0.703 RESID 199 (E): CA 62.031 62.031 59.505 2.526 RESID 199 (E): CB 28.399 28.399 28.881 -0.482 RESID 199 (E): H 9.882 9.882 9.044 0.838 RESID 200 (E): N 114.747 114.747 118.024 -3.277 RESID 200 (E): HA 3.769 3.769 4.026 -0.257 RESID 200 (E): C 178.560 178.560 178.602 -0.042 RESID 200 (E): CA 58.987 58.987 58.660 0.327 RESID 200 (E): CB 28.130 28.130 28.423 -0.293 RESID 200 (E): H 9.287 9.287 8.917 0.370 RESID 201 (H): N 121.036 121.036 118.595 2.441 RESID 201 (H): HA 4.659 4.659 4.817 -0.158 RESID 201 (H): C 178.727 178.727 177.260 1.467 RESID 201 (H): CA 57.886 57.886 56.904 0.982 RESID 201 (H): CB 30.554 30.554 30.507 0.047 RESID 201 (H): H 7.402 7.402 7.526 -0.124 RESID 202 (V): N 124.600 124.600 121.369 3.231 RESID 202 (V): HA 3.822 3.822 3.958 -0.136 RESID 202 (V): CA 66.065 66.065 66.505 -0.440 RESID 202 (V): CB 31.630 31.630 32.004 -0.374 RESID 202 (V): H 7.602 7.602 7.861 -0.259 RESID 203 (I): N 118.818 118.818 119.005 -0.187 RESID 203 (I): HA 4.718 4.718 3.684 1.034 RESID 203 (I): C 178.344 178.344 177.363 0.981 RESID 203 (I): CA 66.169 66.169 65.398 0.771 RESID 203 (I): CB 32.556 32.556 37.770 -5.214 RESID 203 (I): H 8.037 8.037 7.660 0.377 RESID 204 (A): N 119.499 119.499 120.469 -0.970 RESID 204 (A): HA 3.949 3.949 4.255 -0.306 RESID 204 (A): C 180.157 180.157 178.863 1.294 RESID 204 (A): CA 54.811 54.811 53.792 1.019 RESID 204 (A): CB 18.505 18.505 18.431 0.073 RESID 204 (A): H 7.783 7.783 7.975 -0.192 RESID 205 (G): N 103.052 103.052 105.764 -2.712 RESID 205 (G): C 176.036 176.036 174.656 1.380 RESID 205 (G): CA 46.224 46.224 44.896 1.328 RESID 205 (G): H 7.631 7.631 7.889 -0.258 RESID 206 (W): N 118.700 118.700 121.955 -3.255 RESID 206 (W): HA 4.512 4.512 4.853 -0.341 RESID 206 (W): CA 58.953 58.953 58.006 0.947 RESID 206 (W): H 7.606 7.606 7.560 0.046 RESID 208 (P): C 175.934 175.934 177.751 -1.817 RESID 208 (P): CA 64.682 64.682 64.794 -0.112 RESID 208 (P): CB 32.811 32.811 31.390 1.421 RESID 209 (K): N 115.918 115.918 116.868 -0.950 RESID 209 (K): HA 4.519 4.519 4.200 0.319 RESID 209 (K): H 7.627 7.627 7.542 0.085 RESID 210 (V): HA 3.551 3.551 3.670 -0.119 RESID 210 (V): C 179.017 179.017 176.810 2.207 RESID 211 (N): N 115.675 115.675 114.679 0.996 RESID 211 (N): C 174.428 174.428 174.122 0.306 RESID 211 (N): CA 52.521 52.521 52.867 -0.346 RESID 211 (N): CB 38.698 38.698 39.704 -1.006 RESID 211 (N): H 8.301 8.301 8.024 0.277 N HA C CA CB H RESID 3 (L): 3.753 -0.351 0.354 1.389 -3.889 0.082 RESID 4 (E): 1.252 0.166 -0.436 -0.562 0.287 -0.705 RESID 5 (I): -7.755 1.148 -1.423 -0.505 4.546 -0.030 RESID 6 (C): -3.602 0.597 -0.987 -0.482 2.802 0.531 RESID 7 (V): -6.516 0.651 -1.780 -2.000 1.353 0.818 RESID 8 (K): 0.075 -0.144 -0.413 -0.036 1.102 -1.468 RESID 9 (A): 6.245 -0.394 -1.477 -0.271 -0.133 0.483 RESID 10 (A): 0.716 -0.435 -1.984 0.815 -2.942 0.234 RESID 11 (V): 3.955 0.237 -0.610 0.901 -0.956 0.165 RESID 12 (G): 1.580 ----- 0.135 -0.364 ----- 0.074 RESID 13 (A): 0.505 0.061 ----- -0.293 ----- -0.002 RESID 14 (P): ----- -0.230 -0.267 1.446 1.718 ----- RESID 15 (N): -3.838 -0.129 -0.697 -0.834 -2.990 -0.087 RESID 16 (I): 3.846 -0.197 -0.790 -0.602 -2.440 0.903 RESID 17 (L): 4.443 -0.601 -2.467 1.537 -0.170 -0.412 RESID 18 (G): 2.226 ----- -1.275 1.242 ----- -0.487 RESID 19 (D): -9.006 -0.262 0.563 -1.089 2.901 -0.234 RESID 20 (C): -0.096 -0.441 ----- 2.873 ----- -0.023 RESID 21 (P): ----- -0.290 1.150 -0.573 0.017 ----- RESID 22 (F): 15.866 -0.342 1.598 3.211 0.847 1.846 RESID 23 (C): 5.429 1.324 1.033 1.806 2.383 2.349 RESID 24 (Q): 0.910 0.743 1.271 1.110 ----- 0.577 RESID 25 (R): -1.846 0.206 -2.443 ----- ----- -0.037 RESID 26 (V): -1.064 -0.006 -1.479 ----- ----- -0.464 RESID 27 (L): 0.429 -0.184 -0.317 ----- ----- 0.178 RESID 28 (L): -3.011 -0.411 -0.322 ----- ----- 1.140 RESID 29 (S): -0.590 -0.419 -2.096 ----- ----- -0.255 RESID 30 (L): -2.721 -0.897 0.087 ----- ----- 0.083 RESID 31 (E): -1.290 0.769 2.886 -0.178 -0.148 0.410 RESID 32 (E): 0.329 -0.200 -0.003 0.514 -1.198 1.102 RESID 33 (K): -1.134 -0.274 -1.828 1.302 1.397 -0.051 RESID 34 (K): 0.441 -0.210 -0.901 -0.237 -0.811 0.011 RESID 35 (I): 7.122 -0.238 ----- 0.299 ----- 0.598 RESID 36 (P): ----- -1.019 0.532 -0.190 -0.135 ----- RESID 37 (Y): -1.628 0.241 -0.375 -0.411 0.666 -0.141 RESID 38 (K): -0.432 -0.204 -0.834 -0.518 0.117 -0.002 RESID 39 (S): -0.346 0.629 -0.070 -1.691 ----- -0.104 RESID 40 (H): -4.995 0.061 4.647 -1.538 -1.059 0.308 RESID 41 (L): -2.240 -0.689 -0.051 0.604 -2.329 0.821 RESID 42 (I): 1.668 -0.197 -0.460 -1.268 1.933 0.529 RESID 43 (N): 0.344 0.139 0.937 -1.946 -0.362 0.107 RESID 44 (L): 4.755 -0.328 1.423 1.313 0.946 0.439 RESID 45 (G): 0.119 ----- -0.377 0.491 ----- -0.286 RESID 46 (D): 2.155 -0.057 -1.903 -0.737 -0.483 -1.076 RESID 47 (K): -1.641 -0.920 ----- 1.733 ----- 0.738 RESID 48 (P): ----- -0.063 -0.204 -0.777 -0.169 ----- RESID 49 (Q): 4.056 -0.366 0.005 -0.555 -0.704 0.020 RESID 50 (W): -4.404 -0.169 ----- -2.559 -2.168 -0.431 RESID 51 (F): 4.339 -0.802 -2.028 0.076 -1.131 -2.044 RESID 52 (L): 0.264 -0.360 0.400 -1.950 -1.063 -1.132 RESID 53 (E): -2.186 -0.271 -0.143 -0.119 -0.827 -0.411 RESID 54 (I): -4.151 0.121 2.853 -4.677 4.823 -0.355 RESID 55 (S): -8.302 0.140 ----- -3.553 ----- -0.287 RESID 56 (P): ----- -0.134 2.048 0.476 0.045 ----- RESID 57 (E): 1.666 -0.381 0.683 0.464 -1.672 0.663 RESID 58 (G): 1.843 ----- -0.463 1.339 ----- 0.548 RESID 59 (K): -3.111 -0.528 2.353 -0.454 0.658 -0.821 RESID 60 (V): -12.123 -0.256 ----- -0.634 ----- -0.505 RESID 61 (P): ----- 0.332 -0.364 -1.295 ----- ----- RESID 62 (V): -11.159 -0.193 -0.664 -1.258 1.627 -0.377 RESID 63 (V): -2.438 0.977 -1.932 -1.848 4.063 0.336 RESID 64 (K): 1.084 -0.284 -0.578 -0.954 -3.078 -0.445 RESID 65 (I): 0.444 -0.224 0.166 -0.544 -2.498 -0.066 RESID 66 (D): -0.843 ----- -0.407 0.652 -1.218 0.473 RESID 67 (D): 1.263 0.409 -0.486 0.252 0.849 -0.087 RESID 68 (K): 2.538 -0.056 -0.585 -0.417 -0.445 0.450 RESID 69 (W): -0.868 -0.853 0.455 1.341 -3.108 -0.073 RESID 70 (V): 6.189 -0.337 -0.688 1.696 -1.117 1.244 RESID 71 (A): 3.972 0.348 0.019 -1.355 1.097 -0.428 RESID 72 (D): -9.205 -0.504 -0.081 1.813 -0.658 -0.154 RESID 73 (S): 3.950 0.919 -0.878 3.190 -32.389 0.910 RESID 74 (D): -0.145 -0.361 1.449 1.889 0.390 -0.516 RESID 75 (V): 7.597 -0.688 2.709 1.652 -3.040 -0.033 RESID 76 (I): -2.245 -0.602 0.333 0.702 0.974 1.245 RESID 77 (V): -4.030 -0.026 1.600 1.873 -1.570 0.645 RESID 78 (G): 1.574 ----- 0.850 0.764 ----- 0.039 RESID 79 (I): 0.521 0.009 0.810 0.800 ----- -0.013 RESID 80 (L): -3.008 -0.230 0.691 -0.967 0.161 0.291 RESID 81 (E): 0.779 -0.421 -2.361 -0.630 0.490 -0.477 RESID 82 (E): -2.512 -0.276 0.943 0.201 -0.042 -0.447 RESID 83 (K): -1.008 -0.358 0.724 1.212 0.586 0.488 RESID 84 (N): -4.571 0.369 ----- -1.385 ----- 0.207 RESID 85 (P): ----- 0.171 ----- ----- ----- ----- RESID 88 (P): ----- -0.213 1.338 0.548 -0.674 ----- RESID 89 (L): -0.862 -0.088 -0.165 -1.017 1.755 1.269 RESID 90 (A): -0.322 -0.322 0.737 1.466 0.998 -0.968 RESID 91 (T): 3.106 -0.214 ----- 2.064 ----- 0.960 RESID 92 (P): ----- 0.245 ----- ----- ----- ----- RESID 93 (P): ----- -0.328 0.586 2.650 -0.233 ----- RESID 94 (E): -0.934 0.017 -1.691 -0.499 -1.014 1.298 RESID 95 (F): 0.055 0.807 -1.909 -5.280 2.355 0.611 RESID 96 (A): -1.788 -0.349 -0.828 0.680 0.204 -0.554 RESID 97 (S): -5.555 0.205 -1.701 -3.426 1.190 0.833 RESID 98 (V): 2.816 -0.298 -1.780 -1.490 -1.282 -0.561 RESID 99 (G): 5.324 ----- 1.527 -2.241 ----- 0.365 RESID 100 (S): 0.530 -0.617 0.576 1.525 0.827 -0.082 RESID 101 (K): -0.845 0.119 0.743 -2.275 -1.563 1.240 RESID 102 (I): 2.811 0.158 -1.367 2.452 ----- 0.438 RESID 103 (F): -1.740 ----- ----- 1.272 ----- 1.296 RESID 104 (P): ----- 0.212 1.113 0.522 -0.619 ----- RESID 105 (S): -2.758 0.485 0.802 1.605 ----- -0.230 RESID 106 (F): 6.981 0.017 -2.444 0.343 -1.020 1.000 RESID 107 (V): 0.822 -1.746 -0.803 0.429 -0.250 0.703 RESID 108 (K): -4.843 -0.371 0.223 -0.191 0.174 -0.134 RESID 109 (F): 2.640 0.265 -0.668 -0.859 0.764 -0.658 RESID 110 (L): 1.385 -1.422 -1.445 0.014 -1.426 1.081 RESID 111 (K): -6.826 -0.750 -0.601 -0.100 0.067 -0.731 RESID 112 (S): 0.477 -0.691 2.437 1.468 -1.094 -0.846 RESID 113 (K): -0.160 0.066 -0.261 -1.477 0.890 0.003 RESID 114 (D): -0.413 0.232 ----- -1.429 ----- 0.300 RESID 115 (P): ----- 0.060 1.322 0.825 2.155 ----- RESID 116 (N): -5.517 0.448 1.258 -0.644 0.867 0.354 RESID 117 (D): -6.611 -0.394 ----- -1.272 ----- -0.188 RESID 118 (G): 0.089 ----- 0.966 -1.665 ----- -0.225 RESID 119 (T): 0.166 0.109 3.488 -0.418 0.465 1.020 RESID 120 (E): 6.361 -1.678 -0.637 0.916 ----- 0.478 RESID 121 (Q): -0.504 0.035 0.238 2.147 -1.584 0.014 RESID 122 (A): -2.107 -0.167 1.116 0.325 -0.325 0.435 RESID 123 (L): -2.001 -0.216 0.337 0.225 -1.561 -0.412 RESID 124 (L): -0.304 -0.213 0.599 -0.081 -0.113 0.716 RESID 125 (E): 1.177 -0.184 -2.990 0.070 3.875 0.492 RESID 126 (E): -0.882 0.384 1.564 0.392 0.169 -0.124 RESID 127 (L): 1.764 -0.219 -0.168 0.846 0.413 0.204 RESID 128 (K): 1.542 -0.266 0.910 0.091 -0.046 0.876 RESID 129 (A): 0.483 -0.044 1.595 -0.123 -0.770 0.436 RESID 130 (L): 1.578 -0.136 -0.839 -0.314 -0.823 -0.061 RESID 131 (D): 1.986 -0.208 -0.484 1.082 3.261 0.068 RESID 132 (G): -4.579 ----- 0.396 -0.273 ----- 0.230 RESID 133 (H): 0.680 -0.256 0.078 0.599 1.123 0.192 RESID 134 (L): 0.091 0.122 -0.416 -1.836 1.128 -0.086 RESID 135 (K): 1.829 -1.014 -1.585 0.788 0.581 0.114 RESID 136 (V): -7.054 0.058 -1.351 -2.042 1.574 -1.388 RESID 137 (H): 0.686 0.003 -3.672 -2.877 -1.680 0.112 RESID 138 (G): -3.471 ----- ----- 0.068 ----- -1.125 RESID 139 (P): ----- 0.329 -1.135 1.403 2.245 ----- RESID 140 (F): 1.904 0.505 -1.897 -2.315 -0.384 0.414 RESID 141 (I): -2.043 1.891 0.303 2.635 -2.412 0.261 RESID 142 (A): -1.645 1.341 -0.308 -2.807 0.253 1.486 RESID 143 (G): 5.468 ----- -0.484 -0.051 ----- -0.610 RESID 144 (E): 3.574 -0.603 0.485 1.830 -1.802 0.170 RESID 145 (K): -0.672 -0.203 0.138 -1.438 -0.485 -0.197 RESID 146 (I): 1.597 -0.632 -2.462 -1.132 3.061 -0.964 RESID 147 (T): -7.421 -0.147 -0.376 0.145 ----- 0.753 RESID 148 (A): -1.049 1.031 -0.856 0.314 0.222 1.060 RESID 149 (V): 6.126 0.550 -0.587 1.548 -0.121 0.480 RESID 150 (D): -1.820 -0.010 -0.708 -0.005 ----- -0.539 RESID 151 (L): -4.324 -0.015 -2.378 -1.721 -2.712 -0.339 RESID 152 (S): -5.343 -0.215 1.683 -2.011 0.412 -0.493 RESID 153 (L): -3.299 -0.994 1.605 0.776 0.209 0.886 RESID 154 (A): -2.033 -0.210 ----- 0.536 ----- 0.520 RESID 155 (P): ----- -0.012 0.372 1.112 2.224 ----- RESID 156 (K): -4.936 -0.533 -0.659 0.409 0.897 -1.047 RESID 157 (L): -1.697 0.318 -0.778 -0.236 -0.374 0.715 RESID 158 (Y): -0.169 0.314 -0.536 -1.403 -0.053 0.435 RESID 159 (H): -1.244 0.909 -0.837 2.636 3.253 0.104 RESID 160 (L): -1.863 0.145 3.520 -0.026 1.178 -0.584 RESID 161 (E): -0.309 -0.043 1.163 0.586 -0.229 0.761 RESID 162 (V): -0.598 -0.047 1.866 -0.243 1.516 1.032 RESID 163 (A): -1.102 0.180 1.324 0.968 -0.695 2.062 RESID 164 (L): -4.199 -0.084 2.247 1.146 -2.367 0.325 RESID 165 (G): 2.079 ----- -0.498 0.923 ----- -0.229 RESID 166 (H): -2.589 ----- -0.209 0.741 -0.342 0.182 RESID 167 (F): -6.509 -0.460 0.452 1.460 -1.714 0.730 RESID 168 (K): -6.836 0.157 -0.362 -0.665 1.695 -0.820 RESID 169 (N): -2.003 -0.059 -0.572 -0.396 -1.202 -1.144 RESID 170 (W): -7.430 0.534 ----- 1.762 ----- -0.638 RESID 171 (P): ----- 0.239 ----- ----- ----- ----- RESID 172 (I): -1.586 0.074 ----- ----- ----- -0.343 RESID 173 (P): ----- -0.382 -0.349 1.859 0.188 ----- RESID 174 (D): 1.101 -0.389 -0.742 0.005 0.349 -0.793 RESID 175 (N): -4.973 -0.126 1.011 -1.028 -1.641 -0.482 RESID 176 (L): 5.477 -0.320 0.606 -0.366 -1.950 -0.226 RESID 177 (T): -7.119 -0.545 0.975 -0.106 0.099 -0.986 RESID 178 (H): 3.210 -0.371 1.153 -0.459 -1.778 0.791 RESID 179 (V): 2.819 -0.392 -0.728 0.950 -0.239 0.709 RESID 180 (L): -2.562 -0.119 1.425 -0.038 -0.783 -0.212 RESID 181 (N): 1.315 -0.141 -1.593 -0.184 0.199 -0.137 RESID 182 (Y): 0.938 -0.078 -1.414 -1.438 1.877 -0.373 RESID 183 (I): -2.783 0.753 1.449 3.424 -1.008 -0.129 RESID 184 (K): -2.327 -0.837 0.558 -0.591 -0.301 -0.448 RESID 185 (L): 0.762 0.514 0.500 -0.261 0.478 -0.168 RESID 186 (L): 0.033 -0.048 -4.956 -0.032 0.804 0.747 RESID 187 (F): -3.099 -0.436 1.364 -5.324 -4.188 0.445 RESID 188 (S): -2.079 -0.151 0.650 1.338 1.347 -0.344 RESID 189 (R): -0.138 -0.478 -2.242 1.692 -0.992 -0.588 RESID 190 (E): -2.330 -0.099 -0.362 -0.213 -0.266 0.000 RESID 191 (S): -1.337 -0.480 -0.448 -0.720 ----- 0.059 RESID 192 (F): 3.050 -0.935 -0.430 1.924 1.432 -0.774 RESID 193 (K): -0.326 -0.226 1.718 1.292 -0.163 0.039 RESID 194 (K): -1.588 -0.118 -0.829 -0.271 0.693 0.265 RESID 195 (T): -5.291 -0.150 -3.058 -1.503 0.785 -0.665 RESID 196 (R): -0.546 -0.091 -0.366 -0.654 -0.793 -0.230 RESID 197 (A): 1.222 -0.688 -0.190 -1.625 -0.717 0.217 RESID 198 (A): 1.324 -0.374 0.643 0.871 -1.788 0.185 RESID 199 (E): -0.746 0.217 0.703 2.526 -0.482 0.838 RESID 200 (E): -3.277 -0.257 -0.042 0.327 -0.293 0.370 RESID 201 (H): 2.441 -0.158 1.467 0.982 0.047 -0.124 RESID 202 (V): 3.231 -0.136 ----- -0.440 -0.374 -0.259 RESID 203 (I): -0.187 1.034 0.981 0.771 -5.214 0.377 RESID 204 (A): -0.970 -0.306 1.294 1.019 0.073 -0.192 RESID 205 (G): -2.712 ----- 1.380 1.328 ----- -0.258 RESID 206 (W): -3.255 -0.341 ----- 0.947 ----- 0.046 RESID 208 (P): ----- ----- -1.817 -0.112 1.421 ----- RESID 209 (K): -0.950 0.319 ----- ----- ----- 0.085 RESID 210 (V): ----- -0.119 2.207 ----- ----- ----- RESID 211 (N): 0.996 ----- 0.306 -0.346 -1.006 0.277 DATA CS_STAT_INFO N RMS: 3.731 ppm Count: 188 Average Difference: 0.570 +/- 3.697 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 212 Average Difference: 0.070 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 1.389 ppm Count: 185 Average Difference: 0.053 +/- 1.392 ppm DATA CS_STAT_INFO CA RMS: 1.449 ppm Count: 195 Average Difference: -0.026 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 3.034 ppm Count: 159 Average Difference: 0.268 +/- 3.031 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 188 Average Difference: -0.098 +/- 0.658 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.725 -0.877 RESID 2 (A): C 173.222 173.222 174.685 -1.463 RESID 2 (A): CA 51.367 51.367 51.830 -0.463 RESID 2 (A): CB 17.444 17.444 21.958 -4.514 RESID 3 (L): N 122.319 122.319 122.685 -0.366 RESID 3 (L): HA 4.444 4.444 5.181 -0.737 RESID 3 (L): C 175.857 175.857 176.054 -0.197 RESID 3 (L): CA 55.803 55.803 54.409 1.394 RESID 3 (L): CB 42.463 42.463 45.343 -2.880 RESID 3 (L): H 8.213 8.213 8.708 -0.495 RESID 4 (E): N 122.191 122.191 122.407 -0.216 RESID 4 (E): HA 5.388 5.388 5.077 0.311 RESID 4 (E): C 174.434 174.434 175.368 -0.934 RESID 4 (E): CA 54.926 54.926 55.742 -0.816 RESID 4 (E): CB 33.875 33.875 31.919 1.956 RESID 4 (E): H 7.559 7.559 8.823 -1.264 RESID 5 (I): N 118.743 118.743 124.106 -5.363 RESID 5 (I): HA 5.698 5.698 4.571 1.127 RESID 5 (I): C 173.632 173.632 174.775 -1.143 RESID 5 (I): CA 57.956 57.956 58.827 -0.871 RESID 5 (I): CB 42.474 42.474 38.511 3.963 RESID 5 (I): H 8.926 8.926 8.807 0.119 RESID 6 (C): N 124.294 124.294 127.373 -3.079 RESID 6 (C): HA 5.635 5.635 5.141 0.494 RESID 6 (C): C 174.149 174.149 174.388 -0.239 RESID 6 (C): CA 57.738 57.738 57.830 -0.092 RESID 6 (C): CB 29.415 29.415 27.573 1.842 RESID 6 (C): H 9.212 9.212 8.811 0.401 RESID 7 (V): N 112.896 112.896 120.278 -7.382 RESID 7 (V): HA 5.021 5.021 4.570 0.451 RESID 7 (V): C 172.892 172.892 174.102 -1.210 RESID 7 (V): CA 58.150 58.150 58.723 -0.573 RESID 7 (V): CB 35.177 35.177 35.189 -0.012 RESID 7 (V): H 8.603 8.603 8.667 -0.064 RESID 8 (K): N 122.147 122.147 121.289 0.858 RESID 8 (K): HA 4.180 4.180 4.202 -0.022 RESID 8 (K): C 176.317 176.317 176.614 -0.297 RESID 8 (K): CA 57.123 57.123 56.725 0.398 RESID 8 (K): CB 33.884 33.884 33.161 0.723 RESID 8 (K): H 7.056 7.056 8.494 -1.438 RESID 9 (A): N 131.173 131.173 128.479 2.694 RESID 9 (A): HA 4.375 4.375 4.310 0.065 RESID 9 (A): C 176.185 176.185 177.173 -0.988 RESID 9 (A): CA 50.563 50.563 51.722 -1.159 RESID 9 (A): CB 19.909 19.909 19.637 0.272 RESID 9 (A): H 8.522 8.522 7.984 0.538 RESID 10 (A): N 123.972 123.972 122.482 1.490 RESID 10 (A): HA 3.816 3.816 4.236 -0.420 RESID 10 (A): C 175.228 175.228 176.997 -1.769 RESID 10 (A): CA 52.434 52.434 51.272 1.162 RESID 10 (A): CB 16.315 16.315 19.152 -2.837 RESID 10 (A): H 8.300 8.300 8.015 0.285 RESID 11 (V): N 126.998 126.998 122.807 4.191 RESID 11 (V): HA 4.015 4.015 3.730 0.285 RESID 11 (V): C 176.595 176.595 177.004 -0.409 RESID 11 (V): CA 65.137 65.137 64.505 0.632 RESID 11 (V): CB 30.902 30.902 31.821 -0.919 RESID 11 (V): H 8.891 8.891 8.623 0.268 RESID 12 (G): N 115.319 115.319 113.588 1.731 RESID 12 (G): C 173.856 173.856 173.654 0.202 RESID 12 (G): CA 44.932 44.932 45.141 -0.209 RESID 12 (G): H 8.724 8.724 8.471 0.253 RESID 13 (A): N 122.777 122.777 123.291 -0.514 RESID 13 (A): HA 4.606 4.606 4.643 -0.037 RESID 13 (A): CA 50.275 50.275 49.646 0.629 RESID 13 (A): H 7.484 7.484 7.487 -0.003 RESID 14 (P): HA 4.210 4.210 4.460 -0.250 RESID 14 (P): C 175.142 175.142 175.436 -0.294 RESID 14 (P): CA 64.241 64.241 63.123 1.118 RESID 14 (P): CB 32.002 32.002 30.107 1.895 RESID 15 (N): N 113.015 113.015 120.106 -7.091 RESID 15 (N): HA 4.669 4.669 4.754 -0.085 RESID 15 (N): C 173.734 173.734 174.085 -0.351 RESID 15 (N): CA 52.463 52.463 53.788 -1.325 RESID 15 (N): CB 38.029 38.029 41.109 -3.080 RESID 15 (N): H 8.118 8.118 8.475 -0.357 RESID 16 (I): N 123.096 123.096 121.070 2.026 RESID 16 (I): HA 4.120 4.120 4.525 -0.405 RESID 16 (I): C 173.791 173.791 173.992 -0.201 RESID 16 (I): CA 59.097 59.097 59.813 -0.716 RESID 16 (I): CB 39.026 39.026 41.381 -2.355 RESID 16 (I): H 8.103 8.103 7.444 0.659 RESID 17 (L): N 127.361 127.361 122.637 4.724 RESID 17 (L): HA 3.671 3.671 4.878 -1.207 RESID 17 (L): C 174.960 174.960 175.826 -0.866 RESID 17 (L): CA 57.165 57.165 54.521 2.644 RESID 17 (L): CB 42.017 42.017 42.282 -0.265 RESID 17 (L): H 8.164 8.164 8.295 -0.131 RESID 18 (G): N 111.499 111.499 107.158 4.341 RESID 18 (G): C 171.844 171.844 172.810 -0.966 RESID 18 (G): CA 44.740 44.740 43.163 1.577 RESID 18 (G): H 7.777 7.777 8.229 -0.452 RESID 19 (D): N 111.392 111.392 120.062 -8.670 RESID 19 (D): HA 4.434 4.434 4.684 -0.250 RESID 19 (D): C 175.221 175.221 174.844 0.377 RESID 19 (D): CA 53.177 53.177 54.721 -1.544 RESID 19 (D): CB 43.313 43.313 41.140 2.173 RESID 19 (D): H 8.337 8.337 8.435 -0.098 RESID 20 (C): N 125.162 125.162 124.466 0.696 RESID 20 (C): HA 4.515 4.515 5.077 -0.562 RESID 20 (C): CA 58.197 58.197 56.120 2.077 RESID 20 (C): H 7.851 7.851 8.093 -0.242 RESID 21 (P): HA 4.025 4.025 4.166 -0.141 RESID 21 (P): C 178.610 178.610 176.319 2.291 RESID 21 (P): CA 64.429 64.429 64.714 -0.285 RESID 21 (P): CB 31.806 31.806 31.479 0.327 RESID 22 (F): N 130.369 130.369 112.540 17.829 RESID 22 (F): HA 4.170 4.170 4.759 -0.589 RESID 22 (F): C 178.858 178.858 177.495 1.363 RESID 22 (F): CA 61.118 61.118 57.173 3.945 RESID 22 (F): CB 37.816 37.816 37.615 0.201 RESID 22 (F): H 9.171 9.171 7.143 2.028 RESID 23 (C): N 126.329 126.329 120.916 5.413 RESID 23 (C): HA 5.487 5.487 4.133 1.354 RESID 23 (C): C 177.495 177.495 176.187 1.308 RESID 23 (C): CA 64.160 64.160 62.368 1.792 RESID 23 (C): CB 29.302 29.302 26.652 2.650 RESID 23 (C): H 10.200 10.200 7.677 2.523 RESID 24 (Q): N 119.585 119.585 116.495 3.090 RESID 24 (Q): HA 4.694 4.694 4.359 0.335 RESID 24 (Q): C 180.149 180.149 177.848 2.301 RESID 24 (Q): CA 59.793 59.793 57.067 2.726 RESID 24 (Q): H 8.490 8.490 8.664 -0.174 RESID 25 (R): N 118.568 118.568 121.776 -3.208 RESID 25 (R): HA 4.289 4.289 4.292 -0.003 RESID 25 (R): C 176.331 176.331 178.208 -1.877 RESID 25 (R): H 7.476 7.476 7.835 -0.359 RESID 26 (V): N 118.806 118.806 119.706 -0.900 RESID 26 (V): HA 3.658 3.658 3.938 -0.280 RESID 26 (V): C 176.818 176.818 177.190 -0.372 RESID 26 (V): H 7.165 7.165 7.543 -0.378 RESID 27 (L): N 119.846 119.846 119.439 0.407 RESID 27 (L): HA 3.688 3.688 3.855 -0.167 RESID 27 (L): C 178.651 178.651 179.344 -0.693 RESID 27 (L): H 8.147 8.147 7.475 0.672 RESID 28 (L): N 117.145 117.145 118.927 -1.782 RESID 28 (L): HA 3.681 3.681 4.145 -0.464 RESID 28 (L): C 178.526 178.526 179.387 -0.861 RESID 28 (L): H 9.178 9.178 8.361 0.817 RESID 29 (S): N 114.735 114.735 114.705 0.030 RESID 29 (S): HA 3.757 3.757 4.167 -0.410 RESID 29 (S): C 174.586 174.586 176.640 -2.054 RESID 29 (S): H 7.258 7.258 7.677 -0.419 RESID 30 (L): N 120.722 120.722 121.498 -0.776 RESID 30 (L): HA 3.102 3.102 4.021 -0.919 RESID 30 (L): C 179.040 179.040 178.730 0.310 RESID 30 (L): H 7.821 7.821 7.621 0.200 RESID 31 (E): N 115.934 115.934 118.915 -2.981 RESID 31 (E): HA 4.937 4.937 4.074 0.863 RESID 31 (E): C 181.549 181.549 178.454 3.095 RESID 31 (E): CA 58.679 58.679 59.499 -0.820 RESID 31 (E): CB 29.437 29.437 29.439 -0.001 RESID 31 (E): H 8.321 8.321 7.964 0.357 RESID 32 (E): N 118.896 118.896 118.629 0.267 RESID 32 (E): HA 3.933 3.933 4.162 -0.229 RESID 32 (E): C 178.135 178.135 178.171 -0.036 RESID 32 (E): CA 58.963 58.963 58.104 0.859 RESID 32 (E): CB 28.669 28.669 29.767 -1.098 RESID 32 (E): H 8.709 8.709 7.622 1.087 RESID 33 (K): N 114.721 114.721 116.764 -2.043 RESID 33 (K): HA 4.072 4.072 4.257 -0.185 RESID 33 (K): C 174.459 174.459 176.353 -1.894 RESID 33 (K): CA 56.231 56.231 56.652 -0.421 RESID 33 (K): CB 33.877 33.877 33.096 0.781 RESID 33 (K): H 7.491 7.491 7.635 -0.144 RESID 34 (K): N 116.758 116.758 116.146 0.612 RESID 34 (K): HA 3.776 3.776 4.017 -0.241 RESID 34 (K): C 175.711 175.711 176.680 -0.969 RESID 34 (K): CA 56.894 56.894 57.178 -0.284 RESID 34 (K): CB 28.836 28.836 29.618 -0.782 RESID 34 (K): H 7.663 7.663 7.790 -0.127 RESID 35 (I): N 122.098 122.098 115.531 6.567 RESID 35 (I): HA 4.304 4.304 4.395 -0.091 RESID 35 (I): CA 58.622 58.622 58.606 0.016 RESID 35 (I): H 8.080 8.080 7.525 0.555 RESID 36 (P): HA 3.630 3.630 4.406 -0.776 RESID 36 (P): C 176.140 176.140 175.156 0.984 RESID 36 (P): CA 62.719 62.719 62.910 -0.191 RESID 36 (P): CB 32.369 32.369 32.118 0.251 RESID 37 (Y): N 116.131 116.131 115.602 0.529 RESID 37 (Y): HA 5.330 5.330 5.133 0.197 RESID 37 (Y): C 173.387 173.387 174.264 -0.877 RESID 37 (Y): CA 55.470 55.470 55.976 -0.506 RESID 37 (Y): CB 41.591 41.591 40.886 0.705 RESID 37 (Y): H 7.800 7.800 7.446 0.354 RESID 38 (K): N 121.946 121.946 121.779 0.167 RESID 38 (K): HA 4.431 4.431 4.718 -0.287 RESID 38 (K): C 174.738 174.738 175.610 -0.872 RESID 38 (K): CA 54.361 54.361 55.368 -1.007 RESID 38 (K): CB 34.923 34.923 33.806 1.117 RESID 38 (K): H 8.503 8.503 8.816 -0.313 RESID 39 (S): N 120.077 120.077 119.601 0.476 RESID 39 (S): HA 5.385 5.385 4.701 0.684 RESID 39 (S): C 173.918 173.918 174.292 -0.374 RESID 39 (S): CA 56.397 56.397 58.076 -1.679 RESID 39 (S): H 8.582 8.582 8.812 -0.230 RESID 40 (H): N 122.433 122.433 124.991 -2.558 RESID 40 (H): HA 4.869 4.869 4.891 -0.022 RESID 40 (H): C 177.411 177.411 173.537 3.874 RESID 40 (H): CA 54.135 54.135 55.288 -1.153 RESID 40 (H): CB 31.834 31.834 33.408 -1.574 RESID 40 (H): H 9.181 9.181 9.066 0.115 RESID 41 (L): N 124.941 124.941 124.010 0.931 RESID 41 (L): HA 4.212 4.212 5.077 -0.865 RESID 41 (L): C 176.019 176.019 176.955 -0.936 RESID 41 (L): CA 54.091 54.091 53.745 0.346 RESID 41 (L): CB 41.484 41.484 43.426 -1.942 RESID 41 (L): H 8.962 8.962 8.726 0.236 RESID 42 (I): N 125.196 125.196 124.148 1.048 RESID 42 (I): HA 3.872 3.872 4.110 -0.238 RESID 42 (I): C 174.635 174.635 175.598 -0.963 RESID 42 (I): CA 57.216 57.216 60.998 -3.782 RESID 42 (I): CB 39.117 39.117 38.618 0.499 RESID 42 (I): H 9.004 9.004 8.695 0.309 RESID 43 (N): N 127.683 127.683 127.602 0.081 RESID 43 (N): HA 4.656 4.656 4.674 -0.018 RESID 43 (N): C 176.253 176.253 175.271 0.982 RESID 43 (N): CA 50.962 50.962 52.028 -1.066 RESID 43 (N): CB 36.858 36.858 37.286 -0.428 RESID 43 (N): H 8.886 8.886 9.039 -0.153 RESID 44 (L): N 125.852 125.852 120.660 5.192 RESID 44 (L): HA 3.699 3.699 3.967 -0.268 RESID 44 (L): C 177.784 177.784 176.753 1.031 RESID 44 (L): CA 56.673 56.673 55.549 1.124 RESID 44 (L): CB 40.064 40.064 39.987 0.077 RESID 44 (L): H 8.334 8.334 8.210 0.124 RESID 45 (G): N 105.251 105.251 103.834 1.417 RESID 45 (G): C 173.363 173.363 174.202 -0.839 RESID 45 (G): CA 45.032 45.032 44.763 0.270 RESID 45 (G): H 8.057 8.057 8.177 -0.119 RESID 46 (D): N 122.673 122.673 123.441 -0.768 RESID 46 (D): HA 4.514 4.514 4.617 -0.103 RESID 46 (D): C 173.785 173.785 175.137 -1.352 RESID 46 (D): CA 52.786 52.786 54.272 -1.486 RESID 46 (D): CB 39.985 39.985 40.689 -0.704 RESID 46 (D): H 7.352 7.352 7.761 -0.409 RESID 47 (K): N 123.186 123.186 125.038 -1.852 RESID 47 (K): HA 3.955 3.955 4.924 -0.969 RESID 47 (K): CA 55.241 55.241 53.556 1.685 RESID 47 (K): H 8.417 8.417 7.843 0.574 RESID 48 (P): HA 4.450 4.450 4.322 0.128 RESID 48 (P): C 177.591 177.591 177.807 -0.216 RESID 48 (P): CA 61.590 61.590 62.277 -0.687 RESID 48 (P): CB 32.544 32.544 32.337 0.207 RESID 49 (Q): N 123.601 123.601 119.921 3.680 RESID 49 (Q): HA 3.692 3.692 4.024 -0.332 RESID 49 (Q): C 178.311 178.311 177.966 0.345 RESID 49 (Q): CA 59.294 59.294 59.902 -0.608 RESID 49 (Q): CB 27.497 27.497 28.373 -0.876 RESID 49 (Q): H 8.874 8.874 8.734 0.140 RESID 50 (W): N 114.994 114.994 118.683 -3.689 RESID 50 (W): HA 4.132 4.132 4.230 -0.098 RESID 50 (W): CA 58.508 58.508 60.187 -1.679 RESID 50 (W): CB 26.997 26.997 29.153 -2.156 RESID 50 (W): H 7.970 7.970 8.386 -0.416 RESID 51 (F): N 122.480 122.480 116.618 5.862 RESID 51 (F): HA 3.400 3.400 4.005 -0.605 RESID 51 (F): C 175.345 175.345 177.808 -2.463 RESID 51 (F): CA 59.355 59.355 58.931 0.424 RESID 51 (F): CB 38.476 38.476 38.058 0.418 RESID 51 (F): H 5.898 5.898 7.378 -1.480 RESID 52 (L): N 120.486 120.486 120.939 -0.453 RESID 52 (L): HA 3.506 3.506 4.071 -0.565 RESID 52 (L): C 178.694 178.694 178.758 -0.064 RESID 52 (L): CA 55.953 55.953 57.671 -1.718 RESID 52 (L): CB 40.775 40.775 41.775 -1.000 RESID 52 (L): H 7.023 7.023 8.168 -1.145 RESID 53 (E): N 115.068 115.068 116.552 -1.484 RESID 53 (E): HA 3.744 3.744 4.145 -0.401 RESID 53 (E): C 177.190 177.190 178.354 -1.164 RESID 53 (E): CA 58.228 58.228 58.625 -0.397 RESID 53 (E): CB 29.441 29.441 29.628 -0.187 RESID 53 (E): H 7.178 7.178 7.946 -0.767 RESID 54 (I): N 115.822 115.822 116.531 -0.709 RESID 54 (I): HA 3.991 3.991 3.195 0.796 RESID 54 (I): C 176.523 176.523 176.056 0.467 RESID 54 (I): CA 55.349 55.349 61.934 -6.585 RESID 54 (I): CB 41.426 41.426 38.341 3.085 RESID 54 (I): H 6.613 6.613 6.920 -0.307 RESID 55 (S): N 113.054 113.054 114.688 -1.634 RESID 55 (S): HA 4.421 4.421 4.855 -0.434 RESID 55 (S): CA 53.131 53.131 54.911 -1.780 RESID 55 (S): H 7.349 7.349 7.843 -0.494 RESID 56 (P): HA 4.253 4.253 4.383 -0.130 RESID 56 (P): C 178.505 178.505 177.268 1.237 RESID 56 (P): CA 64.897 64.897 64.570 0.327 RESID 56 (P): CB 32.053 32.053 32.081 -0.028 RESID 57 (E): N 114.958 114.958 115.105 -0.147 RESID 57 (E): HA 4.143 4.143 4.470 -0.327 RESID 57 (E): C 177.257 177.257 176.956 0.301 RESID 57 (E): CA 56.067 56.067 55.755 0.312 RESID 57 (E): CB 29.651 29.651 29.716 -0.065 RESID 57 (E): H 8.398 8.398 8.440 -0.042 RESID 58 (G): N 109.464 109.464 108.107 1.357 RESID 58 (G): C 173.105 173.105 173.056 0.049 RESID 58 (G): CA 46.463 46.463 46.372 0.091 RESID 58 (G): H 8.425 8.425 7.969 0.456 RESID 59 (K): N 117.040 117.040 120.280 -3.240 RESID 59 (K): HA 4.298 4.298 4.444 -0.146 RESID 59 (K): C 175.997 175.997 174.250 1.747 RESID 59 (K): CA 56.030 56.030 55.026 1.004 RESID 59 (K): CB 34.302 34.302 31.482 2.820 RESID 59 (K): H 6.747 6.747 7.752 -1.005 RESID 60 (V): N 109.975 109.975 116.139 -6.164 RESID 60 (V): HA 4.318 4.318 4.796 -0.478 RESID 60 (V): CA 58.159 58.159 58.064 0.095 RESID 60 (V): H 7.883 7.883 8.387 -0.504 RESID 61 (P): HA 5.202 5.202 4.911 0.291 RESID 61 (P): C 175.919 175.919 176.803 -0.884 RESID 61 (P): CA 61.583 61.583 62.723 -1.140 RESID 62 (V): N 113.035 113.035 114.645 -1.610 RESID 62 (V): HA 3.963 3.963 4.890 -0.927 RESID 62 (V): C 174.919 174.919 174.395 0.524 RESID 62 (V): CA 60.500 60.500 58.969 1.531 RESID 62 (V): CB 35.179 35.179 35.831 -0.652 RESID 62 (V): H 7.569 7.569 7.985 -0.416 RESID 63 (V): N 124.000 124.000 119.010 4.990 RESID 63 (V): HA 5.307 5.307 4.383 0.924 RESID 63 (V): C 172.715 172.715 174.257 -1.542 RESID 63 (V): CA 59.545 59.545 61.322 -1.777 RESID 63 (V): CB 35.907 35.907 33.550 2.357 RESID 63 (V): H 9.122 9.122 8.291 0.831 RESID 64 (K): N 130.388 130.388 129.460 0.928 RESID 64 (K): HA 4.067 4.067 5.144 -1.077 RESID 64 (K): C 174.781 174.781 175.358 -0.577 RESID 64 (K): CA 54.922 54.922 55.057 -0.135 RESID 64 (K): CB 30.886 30.886 33.336 -2.450 RESID 64 (K): H 8.208 8.208 8.692 -0.484 RESID 65 (I): N 128.922 128.922 127.317 1.605 RESID 65 (I): HA 4.019 4.019 4.160 -0.141 RESID 65 (I): C 174.635 174.635 175.528 -0.893 RESID 65 (I): CA 59.785 59.785 61.752 -1.967 RESID 65 (I): CB 35.970 35.970 37.453 -1.483 RESID 65 (I): H 8.626 8.626 8.282 0.344 RESID 66 (D): N 127.369 127.369 128.291 -0.922 RESID 66 (D): C 174.467 174.467 175.453 -0.986 RESID 66 (D): CA 56.148 56.148 55.738 0.410 RESID 66 (D): CB 38.893 38.893 38.712 0.181 RESID 66 (D): H 8.866 8.866 8.641 0.225 RESID 67 (D): N 113.944 113.944 114.306 -0.362 RESID 67 (D): HA 4.070 4.070 4.492 -0.422 RESID 67 (D): C 174.427 174.427 174.831 -0.404 RESID 67 (D): CA 55.156 55.156 55.619 -0.463 RESID 67 (D): CB 40.421 40.421 40.770 -0.349 RESID 67 (D): H 8.434 8.434 8.800 -0.366 RESID 68 (K): N 119.956 119.956 117.388 2.568 RESID 68 (K): HA 4.572 4.572 4.469 0.103 RESID 68 (K): C 174.040 174.040 174.371 -0.331 RESID 68 (K): CA 54.676 54.676 55.134 -0.458 RESID 68 (K): CB 35.489 35.489 35.705 -0.216 RESID 68 (K): H 7.577 7.577 7.583 -0.006 RESID 69 (W): N 122.853 122.853 119.108 3.745 RESID 69 (W): HA 4.854 4.854 5.648 -0.794 RESID 69 (W): C 176.556 176.556 174.526 2.030 RESID 69 (W): CA 56.882 56.882 55.533 1.349 RESID 69 (W): CB 28.888 28.888 31.918 -3.030 RESID 69 (W): H 8.687 8.687 7.780 0.907 RESID 70 (V): N 127.990 127.990 114.115 13.875 RESID 70 (V): HA 4.129 4.129 4.712 -0.583 RESID 70 (V): C 173.745 173.745 174.217 -0.472 RESID 70 (V): CA 62.587 62.587 59.988 2.599 RESID 70 (V): CB 34.259 34.259 35.730 -1.471 RESID 70 (V): H 9.547 9.547 8.378 1.169 RESID 71 (A): N 129.558 129.558 122.146 7.412 RESID 71 (A): HA 4.967 4.967 4.686 0.281 RESID 71 (A): C 176.223 176.223 176.726 -0.503 RESID 71 (A): CA 50.761 50.761 51.813 -1.052 RESID 71 (A): CB 21.705 21.705 20.449 1.256 RESID 71 (A): H 8.255 8.255 8.671 -0.416 RESID 72 (D): N 111.587 111.587 120.625 -9.038 RESID 72 (D): HA 4.074 4.074 4.639 -0.565 RESID 72 (D): C 177.047 177.047 177.246 -0.199 RESID 72 (D): CA 56.238 56.238 54.261 1.977 RESID 72 (D): CB 40.919 40.919 41.652 -0.733 RESID 72 (D): H 7.976 7.976 8.049 -0.073 RESID 73 (S): N 121.884 121.884 117.834 4.050 RESID 73 (S): HA 4.703 4.703 3.868 0.835 RESID 73 (S): C 174.737 174.737 175.964 -1.227 RESID 73 (S): CA 63.512 63.512 60.628 2.884 RESID 73 (S): CB 29.925 29.925 62.491 -32.566 RESID 73 (S): H 9.236 9.236 8.464 0.772 RESID 74 (D): N 120.812 120.812 121.547 -0.735 RESID 74 (D): HA 4.228 4.228 4.578 -0.350 RESID 74 (D): C 178.633 178.633 177.978 0.655 RESID 74 (D): CA 57.903 57.903 56.791 1.111 RESID 74 (D): CB 40.768 40.768 40.512 0.256 RESID 74 (D): H 8.115 8.115 8.594 -0.479 RESID 75 (V): N 122.478 122.478 116.157 6.321 RESID 75 (V): HA 3.542 3.542 4.084 -0.542 RESID 75 (V): C 179.590 179.590 177.489 2.101 RESID 75 (V): CA 65.454 65.454 64.995 0.459 RESID 75 (V): CB 29.243 29.243 31.810 -2.567 RESID 75 (V): H 7.368 7.368 7.383 -0.015 RESID 76 (I): N 118.682 118.682 116.540 2.142 RESID 76 (I): HA 3.090 3.090 3.898 -0.808 RESID 76 (I): C 177.629 177.629 176.223 1.406 RESID 76 (I): CA 65.986 65.986 64.109 1.877 RESID 76 (I): CB 38.893 38.893 37.083 1.810 RESID 76 (I): H 8.717 8.717 7.648 1.069 RESID 77 (V): N 112.358 112.358 120.571 -8.213 RESID 77 (V): HA 3.644 3.644 4.033 -0.389 RESID 77 (V): C 178.463 178.463 178.044 0.419 RESID 77 (V): CA 66.791 66.791 64.714 2.077 RESID 77 (V): CB 30.486 30.486 32.471 -1.985 RESID 77 (V): H 7.923 7.923 7.454 0.469 RESID 78 (G): N 108.147 108.147 108.655 -0.508 RESID 78 (G): C 176.557 176.557 176.059 0.498 RESID 78 (G): CA 46.996 46.996 47.564 -0.568 RESID 78 (G): H 7.373 7.373 8.013 -0.640 RESID 79 (I): N 124.258 124.258 122.645 1.613 RESID 79 (I): HA 3.789 3.789 3.922 -0.133 RESID 79 (I): C 178.569 178.569 177.142 1.427 RESID 79 (I): CA 64.946 64.946 63.776 1.170 RESID 79 (I): H 7.900 7.900 7.805 0.095 RESID 80 (L): N 117.638 117.638 121.906 -4.268 RESID 80 (L): HA 3.721 3.721 4.018 -0.297 RESID 80 (L): C 178.708 178.708 178.338 0.370 RESID 80 (L): CA 57.887 57.887 58.356 -0.469 RESID 80 (L): CB 41.708 41.708 41.550 0.158 RESID 80 (L): H 8.332 8.332 7.471 0.861 RESID 81 (E): N 117.844 117.844 117.526 0.318 RESID 81 (E): HA 3.630 3.630 4.079 -0.449 RESID 81 (E): C 177.263 177.263 179.160 -1.897 RESID 81 (E): CA 58.441 58.441 59.034 -0.593 RESID 81 (E): CB 29.607 29.607 29.599 0.008 RESID 81 (E): H 7.444 7.444 8.127 -0.683 RESID 82 (E): N 117.032 117.032 119.530 -2.498 RESID 82 (E): HA 3.860 3.860 4.100 -0.240 RESID 82 (E): C 178.850 178.850 177.568 1.282 RESID 82 (E): CA 58.686 58.686 58.760 -0.074 RESID 82 (E): CB 29.866 29.866 29.655 0.211 RESID 82 (E): H 7.352 7.352 7.809 -0.457 RESID 83 (K): N 115.040 115.040 116.426 -1.386 RESID 83 (K): HA 4.012 4.012 4.486 -0.474 RESID 83 (K): C 176.701 176.701 175.844 0.857 RESID 83 (K): CA 57.068 57.068 54.535 2.533 RESID 83 (K): CB 33.157 33.157 32.042 1.115 RESID 83 (K): H 8.178 8.178 7.732 0.446 RESID 84 (N): N 115.812 115.812 121.348 -5.536 RESID 84 (N): HA 5.094 5.094 4.907 0.187 RESID 84 (N): CA 50.993 50.993 51.842 -0.849 RESID 84 (N): H 7.568 7.568 7.555 0.013 RESID 85 (P): HA 4.522 4.522 4.536 -0.014 RESID 88 (P): HA 4.404 4.404 4.630 -0.226 RESID 88 (P): C 177.373 177.373 176.047 1.326 RESID 88 (P): CA 63.203 63.203 62.399 0.804 RESID 88 (P): CB 32.108 32.108 33.240 -1.132 RESID 89 (L): N 122.635 122.635 121.581 1.054 RESID 89 (L): HA 4.527 4.527 4.646 -0.119 RESID 89 (L): C 175.965 175.965 175.792 0.173 RESID 89 (L): CA 53.265 53.265 54.781 -1.516 RESID 89 (L): CB 44.294 44.294 42.603 1.690 RESID 89 (L): H 9.718 9.718 8.635 1.083 RESID 90 (A): N 122.752 122.752 123.761 -1.009 RESID 90 (A): HA 4.026 4.026 4.423 -0.397 RESID 90 (A): C 177.874 177.874 177.095 0.779 RESID 90 (A): CA 53.715 53.715 52.055 1.660 RESID 90 (A): CB 18.560 18.560 17.238 1.322 RESID 90 (A): H 7.170 7.170 8.345 -1.175 RESID 91 (T): N 122.865 122.865 116.724 6.141 RESID 91 (T): HA 4.369 4.369 4.647 -0.278 RESID 91 (T): CA 61.192 61.192 58.724 2.468 RESID 91 (T): H 8.714 8.714 7.607 1.107 RESID 92 (P): HA 5.148 5.148 5.026 0.122 RESID 93 (P): HA 4.065 4.065 4.317 -0.252 RESID 93 (P): C 178.504 178.504 178.458 0.046 RESID 93 (P): CA 65.229 65.229 62.809 2.420 RESID 93 (P): CB 31.823 31.823 32.494 -0.671 RESID 94 (E): N 117.719 117.719 118.919 -1.200 RESID 94 (E): HA 3.924 3.924 3.854 0.070 RESID 94 (E): C 177.340 177.340 178.427 -1.087 RESID 94 (E): CA 58.483 58.483 58.805 -0.322 RESID 94 (E): CB 27.860 27.860 29.130 -1.270 RESID 94 (E): H 9.612 9.612 8.277 1.335 RESID 95 (F): N 117.543 117.543 116.000 1.543 RESID 95 (F): HA 4.948 4.948 4.085 0.863 RESID 95 (F): C 175.509 175.509 177.253 -1.744 RESID 95 (F): CA 54.683 54.683 59.556 -4.873 RESID 95 (F): CB 40.003 40.003 37.327 2.676 RESID 95 (F): H 7.890 7.890 7.091 0.799 RESID 96 (A): N 119.931 119.931 120.517 -0.586 RESID 96 (A): HA 3.799 3.799 4.212 -0.413 RESID 96 (A): C 178.386 178.386 179.217 -0.831 RESID 96 (A): CA 55.419 55.419 54.849 0.570 RESID 96 (A): CB 18.822 18.822 18.026 0.796 RESID 96 (A): H 7.194 7.194 7.819 -0.625 RESID 97 (S): N 109.667 109.667 115.345 -5.678 RESID 97 (S): HA 4.510 4.510 4.265 0.245 RESID 97 (S): C 175.082 175.082 176.248 -1.166 RESID 97 (S): CA 57.679 57.679 61.285 -3.606 RESID 97 (S): CB 63.729 63.729 62.808 0.921 RESID 97 (S): H 8.379 8.379 7.513 0.866 RESID 98 (V): N 126.440 126.440 122.447 3.993 RESID 98 (V): HA 3.441 3.441 3.641 -0.200 RESID 98 (V): C 176.681 176.681 178.104 -1.423 RESID 98 (V): CA 64.899 64.899 66.214 -1.315 RESID 98 (V): CB 30.148 30.148 31.395 -1.248 RESID 98 (V): H 7.190 7.190 7.253 -0.063 RESID 99 (G): N 113.063 113.063 106.360 6.703 RESID 99 (G): C 177.175 177.175 175.924 1.251 RESID 99 (G): CA 45.430 45.430 47.521 -2.091 RESID 99 (G): H 8.628 8.628 8.243 0.385 RESID 100 (S): N 116.309 116.309 115.690 0.619 RESID 100 (S): HA 3.964 3.964 4.458 -0.494 RESID 100 (S): C 176.123 176.123 175.716 0.407 RESID 100 (S): CA 61.835 61.835 60.637 1.198 RESID 100 (S): CB 63.268 63.268 62.843 0.425 RESID 100 (S): H 7.899 7.899 8.090 -0.191 RESID 101 (K): N 119.823 119.823 121.606 -1.783 RESID 101 (K): HA 4.489 4.489 4.187 0.302 RESID 101 (K): C 178.306 178.306 177.924 0.382 RESID 101 (K): CA 55.992 55.992 59.099 -3.107 RESID 101 (K): CB 31.858 31.858 32.785 -0.927 RESID 101 (K): H 9.026 9.026 7.427 1.599 RESID 102 (I): N 123.208 123.208 120.842 2.366 RESID 102 (I): HA 4.196 4.196 3.818 0.378 RESID 102 (I): C 176.462 176.462 177.712 -1.250 RESID 102 (I): CA 66.851 66.851 65.279 1.572 RESID 102 (I): H 7.902 7.902 7.399 0.503 RESID 103 (F): N 119.708 119.708 119.997 -0.289 RESID 103 (F): CA 63.818 63.818 63.605 0.213 RESID 103 (F): H 9.664 9.664 8.144 1.520 RESID 104 (P): HA 3.815 3.815 4.283 -0.468 RESID 104 (P): C 179.640 179.640 178.564 1.076 RESID 104 (P): CA 65.727 65.727 65.425 0.302 RESID 104 (P): CB 30.011 30.011 31.056 -1.045 RESID 105 (S): N 113.094 113.094 115.763 -2.669 RESID 105 (S): HA 4.097 4.097 4.172 -0.075 RESID 105 (S): C 176.990 176.990 176.220 0.770 RESID 105 (S): CA 62.385 62.385 62.293 0.092 RESID 105 (S): H 7.191 7.191 7.627 -0.436 RESID 106 (F): N 128.207 128.207 118.907 9.300 RESID 106 (F): HA 4.336 4.336 4.516 -0.180 RESID 106 (F): C 174.640 174.640 176.795 -2.155 RESID 106 (F): CA 59.637 59.637 58.911 0.726 RESID 106 (F): CB 36.845 36.845 38.049 -1.204 RESID 106 (F): H 8.767 8.767 7.321 1.446 RESID 107 (V): N 122.668 122.668 117.957 4.711 RESID 107 (V): HA 1.926 1.926 3.475 -1.549 RESID 107 (V): C 177.013 177.013 177.258 -0.245 RESID 107 (V): CA 66.785 66.785 65.717 1.068 RESID 107 (V): CB 31.227 31.227 31.070 0.157 RESID 107 (V): H 7.656 7.656 6.797 0.859 RESID 108 (K): N 115.475 115.475 120.927 -5.452 RESID 108 (K): HA 3.670 3.670 3.894 -0.224 RESID 108 (K): C 179.042 179.042 178.458 0.584 RESID 108 (K): CA 59.396 59.396 59.465 -0.069 RESID 108 (K): CB 32.539 32.539 32.300 0.239 RESID 108 (K): H 7.124 7.124 7.431 -0.307 RESID 109 (F): N 118.134 118.134 118.839 -0.705 RESID 109 (F): HA 4.685 4.685 4.175 0.510 RESID 109 (F): C 177.169 177.169 176.521 0.648 RESID 109 (F): CA 57.809 57.809 60.928 -3.119 RESID 109 (F): CB 39.427 39.427 39.095 0.332 RESID 109 (F): H 7.239 7.239 7.532 -0.293 RESID 110 (L): N 121.378 121.378 119.091 2.287 RESID 110 (L): HA 2.948 2.948 4.002 -1.054 RESID 110 (L): C 176.756 176.756 178.358 -1.602 RESID 110 (L): CA 57.958 57.958 57.081 0.877 RESID 110 (L): CB 40.379 40.379 42.102 -1.723 RESID 110 (L): H 8.673 8.673 7.611 1.062 RESID 111 (K): N 111.191 111.191 116.613 -5.422 RESID 111 (K): HA 3.684 3.684 3.995 -0.311 RESID 111 (K): C 175.985 175.985 177.125 -1.140 RESID 111 (K): CA 57.117 57.117 58.098 -0.981 RESID 111 (K): CB 33.039 33.039 32.901 0.138 RESID 111 (K): H 7.099 7.099 7.574 -0.475 RESID 112 (S): N 114.765 114.765 113.848 0.917 RESID 112 (S): HA 4.018 4.018 4.385 -0.367 RESID 112 (S): C 176.588 176.588 173.784 2.804 RESID 112 (S): CA 58.864 58.864 58.565 0.299 RESID 112 (S): CB 62.564 62.564 63.756 -1.192 RESID 112 (S): H 6.943 6.943 7.640 -0.697 RESID 113 (K): N 128.239 128.239 124.682 3.557 RESID 113 (K): HA 4.578 4.578 4.460 0.118 RESID 113 (K): C 175.235 175.235 175.932 -0.697 RESID 113 (K): CA 54.420 54.420 55.148 -0.728 RESID 113 (K): CB 32.703 32.703 32.544 0.159 RESID 113 (K): H 8.918 8.918 8.445 0.473 RESID 114 (D): N 120.988 120.988 122.256 -1.268 RESID 114 (D): HA 5.075 5.075 4.745 0.330 RESID 114 (D): CA 50.164 50.164 52.928 -2.764 RESID 114 (D): H 7.975 7.975 7.519 0.456 RESID 115 (P): HA 4.462 4.462 4.333 0.129 RESID 115 (P): C 177.103 177.103 176.046 1.057 RESID 115 (P): CA 63.487 63.487 62.577 0.910 RESID 115 (P): CB 32.451 32.451 29.810 2.641 RESID 116 (N): N 115.697 115.697 120.070 -4.373 RESID 116 (N): HA 4.930 4.930 4.524 0.406 RESID 116 (N): C 175.666 175.666 175.178 0.488 RESID 116 (N): CA 52.966 52.966 54.699 -1.733 RESID 116 (N): CB 39.101 39.101 38.558 0.543 RESID 116 (N): H 8.319 8.319 8.086 0.233 RESID 117 (D): N 118.852 118.852 123.612 -4.760 RESID 117 (D): HA 4.291 4.291 4.729 -0.438 RESID 117 (D): CA 54.398 54.398 55.666 -1.268 RESID 117 (D): H 7.623 7.623 8.406 -0.783 RESID 118 (G): N 108.732 108.732 109.060 -0.328 RESID 118 (G): C 176.672 176.672 175.549 1.123 RESID 118 (G): CA 45.699 45.699 47.520 -1.821 RESID 118 (G): H 8.589 8.589 8.908 -0.319 RESID 119 (T): N 116.328 116.328 111.992 4.336 RESID 119 (T): HA 3.826 3.826 4.037 -0.211 RESID 119 (T): C 179.237 179.237 176.108 3.129 RESID 119 (T): CA 65.725 65.725 64.619 1.106 RESID 119 (T): CB 69.060 69.060 69.113 -0.053 RESID 119 (T): H 8.827 8.827 7.862 0.965 RESID 120 (E): N 127.137 127.137 121.455 5.682 RESID 120 (E): HA 2.222 2.222 3.352 -1.130 RESID 120 (E): C 177.416 177.416 178.112 -0.696 RESID 120 (E): CA 59.576 59.576 58.743 0.833 RESID 120 (E): H 8.719 8.719 8.298 0.421 RESID 121 (Q): N 117.420 117.420 118.240 -0.820 RESID 121 (Q): HA 4.233 4.233 4.124 0.109 RESID 121 (Q): C 178.081 178.081 178.245 -0.164 RESID 121 (Q): CA 59.728 59.728 57.632 2.096 RESID 121 (Q): CB 27.025 27.025 28.602 -1.577 RESID 121 (Q): H 7.778 7.778 7.854 -0.076 RESID 122 (A): N 121.070 121.070 123.393 -2.323 RESID 122 (A): HA 4.063 4.063 4.060 0.003 RESID 122 (A): C 180.410 180.410 178.734 1.676 RESID 122 (A): CA 55.013 55.013 55.313 -0.300 RESID 122 (A): CB 18.039 18.039 18.052 -0.013 RESID 122 (A): H 7.773 7.773 7.887 -0.114 RESID 123 (L): N 118.605 118.605 118.639 -0.034 RESID 123 (L): HA 4.067 4.067 3.803 0.264 RESID 123 (L): C 178.651 178.651 178.814 -0.163 RESID 123 (L): CA 57.624 57.624 57.089 0.535 RESID 123 (L): CB 40.392 40.392 40.856 -0.464 RESID 123 (L): H 7.185 7.185 6.956 0.229 RESID 124 (L): N 120.280 120.280 119.956 0.324 RESID 124 (L): HA 3.960 3.960 4.092 -0.132 RESID 124 (L): C 179.228 179.228 178.854 0.374 RESID 124 (L): CA 58.625 58.625 58.301 0.324 RESID 124 (L): CB 41.753 41.753 41.853 -0.100 RESID 124 (L): H 8.513 8.513 7.403 1.110 RESID 125 (E): N 118.247 118.247 118.676 -0.429 RESID 125 (E): HA 3.941 3.941 4.035 -0.094 RESID 125 (E): C 176.250 176.250 179.004 -2.754 RESID 125 (E): CA 59.513 59.513 59.323 0.190 RESID 125 (E): CB 32.896 32.896 29.305 3.591 RESID 125 (E): H 8.398 8.398 7.976 0.422 RESID 126 (E): N 118.526 118.526 118.805 -0.279 RESID 126 (E): HA 4.661 4.661 4.158 0.503 RESID 126 (E): C 180.722 180.722 179.473 1.249 RESID 126 (E): CA 58.824 58.824 58.597 0.227 RESID 126 (E): CB 29.540 29.540 29.494 0.046 RESID 126 (E): H 7.480 7.480 8.157 -0.677 RESID 127 (L): N 121.843 121.843 119.575 2.268 RESID 127 (L): HA 3.979 3.979 4.199 -0.220 RESID 127 (L): C 178.723 178.723 178.601 0.122 RESID 127 (L): CA 58.141 58.141 56.791 1.350 RESID 127 (L): CB 42.060 42.060 41.542 0.518 RESID 127 (L): H 8.580 8.580 8.043 0.537 RESID 128 (K): N 121.130 121.130 120.850 0.280 RESID 128 (K): HA 3.805 3.805 3.977 -0.172 RESID 128 (K): C 179.386 179.386 178.431 0.955 RESID 128 (K): CA 59.767 59.767 59.750 0.017 RESID 128 (K): CB 32.086 32.086 32.179 -0.093 RESID 128 (K): H 9.034 9.034 7.892 1.142 RESID 129 (A): N 123.054 123.054 122.247 0.807 RESID 129 (A): HA 4.168 4.168 4.141 0.027 RESID 129 (A): C 181.182 181.182 179.571 1.611 RESID 129 (A): CA 54.822 54.822 54.994 -0.172 RESID 129 (A): CB 17.462 17.462 18.120 -0.658 RESID 129 (A): H 7.878 7.878 7.636 0.242 RESID 130 (L): N 121.009 121.009 119.601 1.408 RESID 130 (L): HA 3.984 3.984 4.004 -0.020 RESID 130 (L): C 177.426 177.426 178.125 -0.699 RESID 130 (L): CA 57.653 57.653 58.008 -0.355 RESID 130 (L): CB 40.935 40.935 41.715 -0.780 RESID 130 (L): H 7.564 7.564 7.572 -0.008 RESID 131 (D): N 120.652 120.652 118.800 1.852 RESID 131 (D): HA 4.144 4.144 4.328 -0.184 RESID 131 (D): C 177.697 177.697 178.235 -0.538 RESID 131 (D): CA 59.192 59.192 58.154 1.038 RESID 131 (D): CB 44.040 44.040 40.783 3.257 RESID 131 (D): H 8.426 8.426 8.462 -0.036 RESID 132 (G): N 102.718 102.718 107.372 -4.654 RESID 132 (G): C 176.694 176.694 175.682 1.012 RESID 132 (G): CA 46.864 46.864 47.295 -0.431 RESID 132 (G): H 8.349 8.349 8.147 0.202 RESID 133 (H): N 122.295 122.295 122.708 -0.413 RESID 133 (H): HA 4.125 4.125 4.258 -0.133 RESID 133 (H): C 177.935 177.935 177.741 0.194 RESID 133 (H): CA 60.850 60.850 59.644 1.206 RESID 133 (H): CB 31.196 31.196 29.986 1.210 RESID 133 (H): H 7.856 7.856 7.928 -0.072 RESID 134 (L): N 119.514 119.514 118.308 1.206 RESID 134 (L): HA 4.213 4.213 3.999 0.214 RESID 134 (L): C 178.328 178.328 178.639 -0.311 RESID 134 (L): CA 56.394 56.394 57.404 -1.010 RESID 134 (L): CB 43.012 43.012 42.026 0.986 RESID 134 (L): H 8.257 8.257 8.436 -0.179 RESID 135 (K): N 119.999 119.999 118.708 1.291 RESID 135 (K): HA 2.763 2.763 3.788 -1.025 RESID 135 (K): C 176.746 176.746 178.016 -1.270 RESID 135 (K): CA 59.281 59.281 58.510 0.771 RESID 135 (K): CB 32.223 32.223 31.768 0.455 RESID 135 (K): H 7.679 7.679 7.678 0.001 RESID 136 (V): N 112.493 112.493 112.539 -0.046 RESID 136 (V): HA 3.730 3.730 3.869 -0.139 RESID 136 (V): C 176.418 176.418 176.266 0.152 RESID 136 (V): CA 62.940 62.940 63.773 -0.833 RESID 136 (V): CB 33.427 33.427 31.675 1.752 RESID 136 (V): H 6.428 6.428 7.574 -1.146 RESID 137 (H): N 117.159 117.159 117.517 -0.358 RESID 137 (H): HA 4.490 4.490 4.670 -0.180 RESID 137 (H): C 172.863 172.863 176.317 -3.454 RESID 137 (H): CA 55.224 55.224 55.927 -0.703 RESID 137 (H): CB 29.640 29.640 32.562 -2.922 RESID 137 (H): H 8.040 8.040 7.433 0.607 RESID 138 (G): N 104.231 104.231 109.018 -4.787 RESID 138 (G): CA 44.931 44.931 44.750 0.181 RESID 138 (G): H 7.314 7.314 8.409 -1.095 RESID 139 (P): HA 4.655 4.655 4.384 0.271 RESID 139 (P): C 175.688 175.688 176.792 -1.104 RESID 139 (P): CA 64.247 64.247 62.191 2.056 RESID 139 (P): CB 34.522 34.522 32.321 2.201 RESID 140 (F): N 117.517 117.517 115.133 2.384 RESID 140 (F): HA 5.063 5.063 4.558 0.505 RESID 140 (F): C 176.165 176.165 178.020 -1.855 RESID 140 (F): CA 56.863 56.863 59.500 -2.637 RESID 140 (F): CB 38.670 38.670 39.200 -0.530 RESID 140 (F): H 8.326 8.326 7.945 0.381 RESID 141 (I): N 119.485 119.485 121.778 -2.293 RESID 141 (I): HA 5.563 5.563 3.878 1.685 RESID 141 (I): C 176.113 176.113 176.134 -0.021 RESID 141 (I): CA 66.078 66.078 63.138 2.940 RESID 141 (I): CB 35.729 35.729 38.263 -2.534 RESID 141 (I): H 9.250 9.250 8.768 0.482 RESID 142 (A): N 117.432 117.432 119.965 -2.533 RESID 142 (A): HA 4.269 4.269 2.677 1.592 RESID 142 (A): C 177.145 177.145 177.671 -0.526 RESID 142 (A): CA 49.064 49.064 52.258 -3.194 RESID 142 (A): CB 19.320 19.320 18.903 0.417 RESID 142 (A): H 9.176 9.176 7.510 1.666 RESID 143 (G): N 111.518 111.518 105.740 5.778 RESID 143 (G): C 173.768 173.768 173.767 0.001 RESID 143 (G): CA 45.621 45.621 45.186 0.435 RESID 143 (G): H 7.535 7.535 8.258 -0.723 RESID 144 (E): N 121.721 121.721 119.143 2.578 RESID 144 (E): HA 3.996 3.996 4.448 -0.452 RESID 144 (E): C 176.140 176.140 174.740 1.400 RESID 144 (E): CA 58.355 58.355 56.487 1.868 RESID 144 (E): CB 30.601 30.601 31.127 -0.526 RESID 144 (E): H 8.597 8.597 8.184 0.413 RESID 145 (K): N 116.857 116.857 116.546 0.311 RESID 145 (K): HA 4.564 4.564 4.653 -0.089 RESID 145 (K): C 174.738 174.738 174.870 -0.132 RESID 145 (K): CA 53.925 53.925 54.566 -0.641 RESID 145 (K): CB 34.238 34.238 34.816 -0.578 RESID 145 (K): H 7.804 7.804 7.791 0.013 RESID 146 (I): N 124.311 124.311 120.779 3.532 RESID 146 (I): HA 3.373 3.373 4.090 -0.717 RESID 146 (I): C 173.792 173.792 176.445 -2.653 RESID 146 (I): CA 60.869 60.869 60.943 -0.074 RESID 146 (I): CB 38.255 38.255 35.988 2.267 RESID 146 (I): H 7.642 7.642 8.484 -0.842 RESID 147 (T): N 115.527 115.527 114.991 0.536 RESID 147 (T): HA 4.527 4.527 4.741 -0.214 RESID 147 (T): C 174.412 174.412 175.172 -0.760 RESID 147 (T): CA 60.360 60.360 59.385 0.975 RESID 147 (T): H 9.269 9.269 7.876 1.393 RESID 148 (A): N 122.973 122.973 121.833 1.140 RESID 148 (A): HA 5.150 5.150 4.044 1.106 RESID 148 (A): C 178.112 178.112 179.243 -1.131 RESID 148 (A): CA 55.486 55.486 55.233 0.254 RESID 148 (A): CB 18.679 18.679 18.521 0.158 RESID 148 (A): H 9.437 9.437 8.288 1.149 RESID 149 (V): N 118.259 118.259 117.758 0.501 RESID 149 (V): HA 4.539 4.539 3.600 0.939 RESID 149 (V): C 176.894 176.894 177.643 -0.749 RESID 149 (V): CA 65.622 65.622 66.561 -0.939 RESID 149 (V): CB 31.234 31.234 31.551 -0.317 RESID 149 (V): H 8.323 8.323 7.710 0.613 RESID 150 (D): N 120.174 120.174 121.102 -0.928 RESID 150 (D): HA 4.679 4.679 4.518 0.161 RESID 150 (D): C 177.676 177.676 178.972 -1.296 RESID 150 (D): CA 57.495 57.495 57.505 -0.010 RESID 150 (D): H 7.439 7.439 7.745 -0.306 RESID 151 (L): N 114.948 114.948 119.222 -4.274 RESID 151 (L): HA 4.034 4.034 4.003 0.031 RESID 151 (L): C 176.209 176.209 178.614 -2.405 RESID 151 (L): CA 56.065 56.065 57.749 -1.684 RESID 151 (L): CB 38.974 38.974 41.725 -2.751 RESID 151 (L): H 7.155 7.155 8.055 -0.900 RESID 152 (S): N 108.625 108.625 114.007 -5.382 RESID 152 (S): HA 4.075 4.075 4.470 -0.395 RESID 152 (S): C 177.938 177.938 176.433 1.505 RESID 152 (S): CA 59.097 59.097 61.764 -2.667 RESID 152 (S): CB 63.736 63.736 63.622 0.114 RESID 152 (S): H 7.483 7.483 7.630 -0.147 RESID 153 (L): N 119.508 119.508 123.423 -3.915 RESID 153 (L): HA 3.650 3.650 4.589 -0.939 RESID 153 (L): C 179.297 179.297 177.415 1.882 RESID 153 (L): CA 57.196 57.196 56.911 0.285 RESID 153 (L): CB 42.440 42.440 41.941 0.499 RESID 153 (L): H 8.230 8.230 7.963 0.267 RESID 154 (A): N 120.719 120.719 121.946 -1.227 RESID 154 (A): HA 4.195 4.195 3.944 0.251 RESID 154 (A): CA 57.740 57.740 56.728 1.012 RESID 154 (A): H 8.794 8.794 8.253 0.541 RESID 155 (P): HA 4.404 4.404 4.310 0.094 RESID 155 (P): C 178.910 178.910 178.233 0.677 RESID 155 (P): CA 66.174 66.174 65.134 1.040 RESID 155 (P): CB 33.708 33.708 31.381 2.327 RESID 156 (K): N 113.941 113.941 118.833 -4.892 RESID 156 (K): HA 3.796 3.796 4.089 -0.293 RESID 156 (K): C 178.308 178.308 178.570 -0.262 RESID 156 (K): CA 60.006 60.006 57.489 2.517 RESID 156 (K): CB 33.227 33.227 31.770 1.457 RESID 156 (K): H 6.614 6.614 7.474 -0.860 RESID 157 (L): N 118.447 118.447 120.592 -2.145 RESID 157 (L): HA 4.158 4.158 3.651 0.507 RESID 157 (L): C 177.812 177.812 178.945 -1.133 RESID 157 (L): CA 57.313 57.313 57.858 -0.545 RESID 157 (L): CB 41.238 41.238 41.380 -0.142 RESID 157 (L): H 8.666 8.666 7.656 1.010 RESID 158 (Y): N 120.992 120.992 117.322 3.670 RESID 158 (Y): HA 4.526 4.526 4.265 0.261 RESID 158 (Y): C 176.573 176.573 178.386 -1.813 RESID 158 (Y): CA 60.699 60.699 62.038 -1.339 RESID 158 (Y): CB 38.360 38.360 37.388 0.972 RESID 158 (Y): H 8.222 8.222 7.562 0.660 RESID 159 (H): N 117.511 117.511 117.327 0.184 RESID 159 (H): HA 4.961 4.961 4.418 0.543 RESID 159 (H): C 176.233 176.233 177.455 -1.222 RESID 159 (H): CA 62.362 62.362 58.425 3.937 RESID 159 (H): CB 33.064 33.064 30.322 2.742 RESID 159 (H): H 7.894 7.894 7.746 0.148 RESID 160 (L): N 118.595 118.595 122.186 -3.591 RESID 160 (L): HA 3.924 3.924 4.043 -0.119 RESID 160 (L): C 181.631 181.631 178.084 3.547 RESID 160 (L): CA 58.364 58.364 58.612 -0.248 RESID 160 (L): CB 42.742 42.742 41.390 1.352 RESID 160 (L): H 7.473 7.473 8.434 -0.961 RESID 161 (E): N 118.293 118.293 118.847 -0.554 RESID 161 (E): HA 3.939 3.939 4.055 -0.116 RESID 161 (E): C 180.563 180.563 179.006 1.557 RESID 161 (E): CA 59.923 59.923 59.387 0.536 RESID 161 (E): CB 29.495 29.495 29.769 -0.274 RESID 161 (E): H 8.316 8.316 7.894 0.422 RESID 162 (V): N 119.129 119.129 119.946 -0.817 RESID 162 (V): HA 3.513 3.513 3.854 -0.341 RESID 162 (V): C 179.398 179.398 178.362 1.036 RESID 162 (V): CA 65.808 65.808 66.175 -0.367 RESID 162 (V): CB 32.958 32.958 31.925 1.033 RESID 162 (V): H 8.397 8.397 8.018 0.379 RESID 163 (A): N 120.742 120.742 121.870 -1.128 RESID 163 (A): HA 4.206 4.206 4.164 0.042 RESID 163 (A): C 180.515 180.515 179.641 0.874 RESID 163 (A): CA 55.827 55.827 55.309 0.518 RESID 163 (A): CB 17.682 17.682 18.726 -1.044 RESID 163 (A): H 9.277 9.277 8.111 1.165 RESID 164 (L): N 115.458 115.458 118.752 -3.294 RESID 164 (L): HA 4.109 4.109 4.270 -0.161 RESID 164 (L): C 181.204 181.204 179.083 2.121 RESID 164 (L): CA 58.640 58.640 57.874 0.766 RESID 164 (L): CB 39.383 39.383 41.837 -2.454 RESID 164 (L): H 8.525 8.525 8.193 0.332 RESID 165 (G): N 107.554 107.554 105.805 1.749 RESID 165 (G): C 174.685 174.685 175.835 -1.150 RESID 165 (G): CA 47.944 47.944 47.043 0.901 RESID 165 (G): H 7.708 7.708 7.814 -0.106 RESID 166 (H): N 117.417 117.417 116.965 0.452 RESID 166 (H): C 176.322 176.322 175.729 0.593 RESID 166 (H): CA 59.279 59.279 57.214 2.065 RESID 166 (H): CB 30.116 30.116 30.825 -0.709 RESID 166 (H): H 7.736 7.736 7.881 -0.145 RESID 167 (F): N 112.250 112.250 119.873 -7.623 RESID 167 (F): HA 4.102 4.102 4.711 -0.609 RESID 167 (F): C 176.903 176.903 175.029 1.874 RESID 167 (F): CA 61.180 61.180 58.902 2.278 RESID 167 (F): CB 38.985 38.985 41.568 -2.583 RESID 167 (F): H 8.760 8.760 8.048 0.712 RESID 168 (K): N 113.086 113.086 119.813 -6.727 RESID 168 (K): HA 4.519 4.519 4.389 0.130 RESID 168 (K): C 174.898 174.898 174.875 0.023 RESID 168 (K): CA 54.591 54.591 55.954 -1.363 RESID 168 (K): CB 33.979 33.979 32.719 1.260 RESID 168 (K): H 7.000 7.000 7.833 -0.833 RESID 169 (N): N 117.959 117.959 119.554 -1.595 RESID 169 (N): HA 4.655 4.655 4.744 -0.089 RESID 169 (N): C 173.795 173.795 174.941 -1.146 RESID 169 (N): CA 54.057 54.057 54.356 -0.299 RESID 169 (N): CB 37.434 37.434 38.701 -1.267 RESID 169 (N): H 7.102 7.102 8.140 -1.038 RESID 170 (W): N 121.790 121.790 128.702 -6.912 RESID 170 (W): HA 5.407 5.407 5.069 0.338 RESID 170 (W): CA 56.113 56.113 54.266 1.847 RESID 170 (W): H 7.586 7.586 8.266 -0.680 RESID 171 (P): HA 4.836 4.836 4.467 0.369 RESID 172 (I): N 119.720 119.720 120.887 -1.167 RESID 172 (I): HA 4.198 4.198 3.766 0.432 RESID 172 (I): H 7.789 7.789 8.138 -0.349 RESID 173 (P): HA 4.047 4.047 4.389 -0.342 RESID 173 (P): C 176.498 176.498 176.561 -0.063 RESID 173 (P): CA 63.599 63.599 61.876 1.723 RESID 173 (P): CB 32.556 32.556 32.578 -0.022 RESID 174 (D): N 119.281 119.281 118.520 0.761 RESID 174 (D): HA 3.941 3.941 4.373 -0.432 RESID 174 (D): C 175.920 175.920 177.205 -1.285 RESID 174 (D): CA 55.465 55.465 56.161 -0.696 RESID 174 (D): CB 40.391 40.391 40.593 -0.202 RESID 174 (D): H 7.762 7.762 8.552 -0.790 RESID 175 (N): N 112.280 112.280 117.100 -4.820 RESID 175 (N): HA 4.434 4.434 4.536 -0.102 RESID 175 (N): C 176.651 176.651 175.663 0.988 RESID 175 (N): CA 53.285 53.285 54.709 -1.424 RESID 175 (N): CB 36.894 36.894 38.480 -1.586 RESID 175 (N): H 7.679 7.679 8.376 -0.697 RESID 176 (L): N 125.607 125.607 120.367 5.240 RESID 176 (L): HA 4.540 4.540 4.833 -0.293 RESID 176 (L): C 176.867 176.867 176.485 0.382 RESID 176 (L): CA 52.495 52.495 53.545 -1.050 RESID 176 (L): CB 38.112 38.112 40.570 -2.458 RESID 176 (L): H 7.607 7.607 7.677 -0.070 RESID 177 (T): N 110.739 110.739 118.067 -7.328 RESID 177 (T): HA 3.445 3.445 3.829 -0.384 RESID 177 (T): C 176.685 176.685 175.776 0.909 RESID 177 (T): CA 65.191 65.191 66.218 -1.027 RESID 177 (T): CB 68.505 68.505 68.492 0.013 RESID 177 (T): H 7.488 7.488 8.143 -0.655 RESID 178 (H): N 122.244 122.244 118.236 4.008 RESID 178 (H): HA 4.171 4.171 4.518 -0.347 RESID 178 (H): C 178.859 178.859 177.750 1.109 RESID 178 (H): CA 59.568 59.568 59.782 -0.214 RESID 178 (H): CB 28.247 28.247 29.862 -1.615 RESID 178 (H): H 9.053 9.053 8.295 0.758 RESID 179 (V): N 123.441 123.441 120.717 2.724 RESID 179 (V): HA 3.423 3.423 3.714 -0.291 RESID 179 (V): C 176.945 176.945 177.610 -0.665 RESID 179 (V): CA 66.972 66.972 66.132 0.840 RESID 179 (V): CB 31.530 31.530 31.733 -0.202 RESID 179 (V): H 8.326 8.326 7.561 0.765 RESID 180 (L): N 118.738 118.738 121.066 -2.328 RESID 180 (L): HA 3.832 3.832 3.942 -0.110 RESID 180 (L): C 179.703 179.703 178.361 1.342 RESID 180 (L): CA 58.392 58.392 58.263 0.129 RESID 180 (L): CB 40.831 40.831 41.579 -0.748 RESID 180 (L): H 8.101 8.101 8.281 -0.180 RESID 181 (N): N 118.392 118.392 117.500 0.892 RESID 181 (N): HA 4.211 4.211 4.345 -0.134 RESID 181 (N): C 176.060 176.060 177.704 -1.644 RESID 181 (N): CA 56.132 56.132 56.180 -0.048 RESID 181 (N): CB 38.629 38.629 38.276 0.353 RESID 181 (N): H 7.792 7.792 8.038 -0.246 RESID 182 (Y): N 123.053 123.053 122.101 0.952 RESID 182 (Y): HA 4.108 4.108 4.058 0.050 RESID 182 (Y): C 176.505 176.505 177.677 -1.172 RESID 182 (Y): CA 60.637 60.637 61.702 -1.065 RESID 182 (Y): CB 40.559 40.559 38.573 1.986 RESID 182 (Y): H 7.791 7.791 8.064 -0.273 RESID 183 (I): N 115.660 115.660 118.468 -2.808 RESID 183 (I): HA 4.360 4.360 3.177 1.183 RESID 183 (I): C 178.560 178.560 177.046 1.514 RESID 183 (I): CA 65.564 65.564 63.552 2.012 RESID 183 (I): CB 37.001 37.001 37.629 -0.628 RESID 183 (I): H 8.047 8.047 8.154 -0.107 RESID 184 (K): N 118.817 118.817 119.595 -0.778 RESID 184 (K): HA 3.193 3.193 4.061 -0.868 RESID 184 (K): C 179.627 179.627 179.571 0.056 RESID 184 (K): CA 59.318 59.318 59.531 -0.212 RESID 184 (K): CB 31.946 31.946 32.310 -0.365 RESID 184 (K): H 7.138 7.138 7.659 -0.521 RESID 185 (L): N 119.945 119.945 120.709 -0.764 RESID 185 (L): HA 4.546 4.546 4.166 0.380 RESID 185 (L): C 179.984 179.984 179.058 0.926 RESID 185 (L): CA 57.394 57.394 57.577 -0.182 RESID 185 (L): CB 42.484 42.484 42.086 0.398 RESID 185 (L): H 7.714 7.714 7.977 -0.263 RESID 186 (L): N 119.830 119.830 116.994 2.836 RESID 186 (L): HA 3.676 3.676 4.014 -0.338 RESID 186 (L): C 173.819 173.819 176.866 -3.047 RESID 186 (L): CA 57.337 57.337 56.059 1.278 RESID 186 (L): CB 42.114 42.114 41.426 0.688 RESID 186 (L): H 8.136 8.136 7.265 0.871 RESID 187 (F): N 114.822 114.822 114.824 -0.002 RESID 187 (F): HA 3.792 3.792 4.722 -0.930 RESID 187 (F): C 176.955 176.955 175.828 1.127 RESID 187 (F): CA 55.108 55.108 56.612 -1.504 RESID 187 (F): CB 35.306 35.306 38.932 -3.626 RESID 187 (F): H 8.383 8.383 7.393 0.990 RESID 188 (S): N 110.000 110.000 115.111 -5.111 RESID 188 (S): HA 4.315 4.315 4.743 -0.428 RESID 188 (S): C 174.521 174.521 173.511 1.010 RESID 188 (S): CA 58.577 58.577 57.252 1.325 RESID 188 (S): CB 64.097 64.097 64.734 -0.637 RESID 188 (S): H 7.224 7.224 7.854 -0.630 RESID 189 (R): N 122.611 122.611 120.000 2.611 RESID 189 (R): HA 4.161 4.161 4.034 0.127 RESID 189 (R): C 174.047 174.047 176.608 -2.561 RESID 189 (R): CA 57.181 57.181 56.801 0.380 RESID 189 (R): CB 31.192 31.192 29.736 1.456 RESID 189 (R): H 7.250 7.250 8.780 -1.530 RESID 190 (E): N 125.134 125.134 122.976 2.158 RESID 190 (E): HA 3.858 3.858 4.079 -0.221 RESID 190 (E): C 178.013 178.013 178.736 -0.723 RESID 190 (E): CA 59.803 59.803 59.189 0.614 RESID 190 (E): CB 29.301 29.301 29.323 -0.021 RESID 190 (E): H 9.003 9.003 8.849 0.154 RESID 191 (S): N 112.425 112.425 115.348 -2.923 RESID 191 (S): HA 3.728 3.728 4.088 -0.359 RESID 191 (S): C 175.915 175.915 175.960 -0.045 RESID 191 (S): CA 60.694 60.694 61.210 -0.516 RESID 191 (S): H 8.447 8.447 8.331 0.116 RESID 192 (F): N 126.030 126.030 119.323 6.707 RESID 192 (F): HA 3.455 3.455 4.742 -1.287 RESID 192 (F): C 176.537 176.537 177.464 -0.927 RESID 192 (F): CA 62.399 62.399 57.541 4.858 RESID 192 (F): CB 40.570 40.570 38.882 1.688 RESID 192 (F): H 6.843 6.843 7.355 -0.512 RESID 193 (K): N 118.657 118.657 120.271 -1.614 RESID 193 (K): HA 3.584 3.584 3.953 -0.369 RESID 193 (K): C 179.194 179.194 179.184 0.010 RESID 193 (K): CA 60.325 60.325 59.648 0.677 RESID 193 (K): CB 32.268 32.268 32.431 -0.162 RESID 193 (K): H 8.176 8.176 8.297 -0.121 RESID 194 (K): N 113.957 113.957 116.750 -2.793 RESID 194 (K): HA 3.999 3.999 4.147 -0.148 RESID 194 (K): C 177.508 177.508 177.651 -0.143 RESID 194 (K): CA 58.029 58.029 58.239 -0.210 RESID 194 (K): CB 33.705 33.705 32.631 1.074 RESID 194 (K): H 7.980 7.980 7.631 0.349 RESID 195 (T): N 105.020 105.020 107.997 -2.977 RESID 195 (T): HA 4.135 4.135 4.250 -0.115 RESID 195 (T): C 172.172 172.172 175.328 -3.156 RESID 195 (T): CA 60.781 60.781 62.452 -1.671 RESID 195 (T): CB 70.416 70.416 69.114 1.302 RESID 195 (T): H 6.915 6.915 7.496 -0.581 RESID 196 (R): N 120.967 120.967 122.096 -1.129 RESID 196 (R): HA 3.633 3.633 4.134 -0.501 RESID 196 (R): C 174.829 174.829 176.436 -1.607 RESID 196 (R): CA 54.929 54.929 56.685 -1.756 RESID 196 (R): CB 29.579 29.579 30.334 -0.755 RESID 196 (R): H 6.840 6.840 7.296 -0.456 RESID 197 (A): N 125.988 125.988 126.913 -0.925 RESID 197 (A): HA 3.620 3.620 4.167 -0.547 RESID 197 (A): C 176.655 176.655 177.077 -0.422 RESID 197 (A): CA 49.903 49.903 52.051 -2.148 RESID 197 (A): CB 19.320 19.320 19.781 -0.461 RESID 197 (A): H 8.141 8.141 8.093 0.048 RESID 198 (A): N 125.248 125.248 125.221 0.027 RESID 198 (A): HA 4.036 4.036 4.233 -0.197 RESID 198 (A): C 178.829 178.829 178.028 0.801 RESID 198 (A): CA 52.408 52.408 52.551 -0.143 RESID 198 (A): CB 18.181 18.181 19.628 -1.447 RESID 198 (A): H 9.117 9.117 7.748 1.369 RESID 199 (E): N 125.038 125.038 125.385 -0.347 RESID 199 (E): HA 4.177 4.177 3.946 0.231 RESID 199 (E): C 178.385 178.385 177.909 0.476 RESID 199 (E): CA 62.031 62.031 59.105 2.925 RESID 199 (E): CB 28.399 28.399 29.081 -0.681 RESID 199 (E): H 9.882 9.882 8.589 1.293 RESID 200 (E): N 114.747 114.747 119.798 -5.051 RESID 200 (E): HA 3.769 3.769 3.976 -0.207 RESID 200 (E): C 178.560 178.560 178.412 0.148 RESID 200 (E): CA 58.987 58.987 59.029 -0.042 RESID 200 (E): CB 28.130 28.130 28.987 -0.857 RESID 200 (E): H 9.287 9.287 8.839 0.448 RESID 201 (H): N 121.036 121.036 115.754 5.282 RESID 201 (H): HA 4.659 4.659 4.479 0.180 RESID 201 (H): C 178.727 178.727 177.035 1.692 RESID 201 (H): CA 57.886 57.886 58.023 -0.137 RESID 201 (H): CB 30.554 30.554 29.566 0.988 RESID 201 (H): H 7.402 7.402 7.695 -0.293 RESID 202 (V): N 124.600 124.600 120.068 4.532 RESID 202 (V): HA 3.822 3.822 3.773 0.049 RESID 202 (V): CA 66.065 66.065 65.810 0.255 RESID 202 (V): CB 31.630 31.630 32.087 -0.457 RESID 202 (V): H 7.602 7.602 7.349 0.253 RESID 203 (I): N 118.818 118.818 120.815 -1.997 RESID 203 (I): HA 4.718 4.718 3.754 0.964 RESID 203 (I): C 178.344 178.344 177.017 1.327 RESID 203 (I): CA 66.169 66.169 65.865 0.304 RESID 203 (I): CB 32.556 32.556 37.932 -5.377 RESID 203 (I): H 8.037 8.037 7.389 0.648 RESID 204 (A): N 119.499 119.499 119.491 0.008 RESID 204 (A): HA 3.949 3.949 4.434 -0.485 RESID 204 (A): C 180.157 180.157 177.497 2.660 RESID 204 (A): CA 54.811 54.811 52.475 2.336 RESID 204 (A): CB 18.505 18.505 17.520 0.985 RESID 204 (A): H 7.783 7.783 8.079 -0.296 RESID 205 (G): N 103.052 103.052 107.519 -4.467 RESID 205 (G): C 176.036 176.036 174.807 1.229 RESID 205 (G): CA 46.224 46.224 44.933 1.291 RESID 205 (G): H 7.631 7.631 7.534 0.097 RESID 206 (W): N 118.700 118.700 122.237 -3.537 RESID 206 (W): HA 4.512 4.512 4.501 0.011 RESID 206 (W): CA 58.953 58.953 60.053 -1.100 RESID 206 (W): H 7.606 7.606 7.943 -0.337 RESID 208 (P): C 175.934 175.934 178.021 -2.087 RESID 208 (P): CA 64.682 64.682 64.602 0.080 RESID 208 (P): CB 32.811 32.811 31.333 1.478 RESID 209 (K): N 115.918 115.918 116.782 -0.864 RESID 209 (K): HA 4.519 4.519 4.332 0.187 RESID 209 (K): H 7.627 7.627 7.559 0.068 RESID 210 (V): HA 3.551 3.551 4.010 -0.459 RESID 210 (V): C 179.017 179.017 176.887 2.130 RESID 211 (N): N 115.675 115.675 116.604 -0.929 RESID 211 (N): C 174.428 174.428 174.860 -0.432 RESID 211 (N): CA 52.521 52.521 54.665 -2.144 RESID 211 (N): CB 38.698 38.698 39.816 -1.118 RESID 211 (N): H 8.301 8.301 7.941 0.360 N HA C CA CB H RESID 3 (L): -0.366 -0.737 -0.197 1.394 -2.880 -0.495 RESID 4 (E): -0.216 0.311 -0.934 -0.816 1.956 -1.264 RESID 5 (I): -5.363 1.127 -1.143 -0.871 3.963 0.119 RESID 6 (C): -3.079 0.494 -0.239 -0.092 1.842 0.401 RESID 7 (V): -7.382 0.451 -1.210 -0.573 -0.012 -0.064 RESID 8 (K): 0.858 -0.022 -0.297 0.398 0.723 -1.438 RESID 9 (A): 2.694 0.065 -0.988 -1.159 0.272 0.538 RESID 10 (A): 1.490 -0.420 -1.769 1.162 -2.837 0.285 RESID 11 (V): 4.191 0.285 -0.409 0.632 -0.919 0.268 RESID 12 (G): 1.731 ----- 0.202 -0.209 ----- 0.253 RESID 13 (A): -0.514 -0.037 ----- 0.629 ----- -0.003 RESID 14 (P): ----- -0.250 -0.294 1.118 1.895 ----- RESID 15 (N): -7.091 -0.085 -0.351 -1.325 -3.080 -0.357 RESID 16 (I): 2.026 -0.405 -0.201 -0.716 -2.355 0.659 RESID 17 (L): 4.724 -1.207 -0.866 2.644 -0.265 -0.131 RESID 18 (G): 4.341 ----- -0.966 1.577 ----- -0.452 RESID 19 (D): -8.670 -0.250 0.377 -1.544 2.173 -0.098 RESID 20 (C): 0.696 -0.562 ----- 2.077 ----- -0.242 RESID 21 (P): ----- -0.141 2.291 -0.285 0.327 ----- RESID 22 (F): 17.829 -0.589 1.363 3.945 0.201 2.028 RESID 23 (C): 5.413 1.354 1.308 1.792 2.650 2.523 RESID 24 (Q): 3.090 0.335 2.301 2.726 ----- -0.174 RESID 25 (R): -3.208 -0.003 -1.877 ----- ----- -0.359 RESID 26 (V): -0.900 -0.280 -0.372 ----- ----- -0.378 RESID 27 (L): 0.407 -0.167 -0.693 ----- ----- 0.672 RESID 28 (L): -1.782 -0.464 -0.861 ----- ----- 0.817 RESID 29 (S): 0.030 -0.410 -2.054 ----- ----- -0.419 RESID 30 (L): -0.776 -0.919 0.310 ----- ----- 0.200 RESID 31 (E): -2.981 0.863 3.095 -0.820 -0.001 0.357 RESID 32 (E): 0.267 -0.229 -0.036 0.859 -1.098 1.087 RESID 33 (K): -2.043 -0.185 -1.894 -0.421 0.781 -0.144 RESID 34 (K): 0.612 -0.241 -0.969 -0.284 -0.782 -0.127 RESID 35 (I): 6.567 -0.091 ----- 0.016 ----- 0.555 RESID 36 (P): ----- -0.776 0.984 -0.191 0.251 ----- RESID 37 (Y): 0.529 0.197 -0.877 -0.506 0.705 0.354 RESID 38 (K): 0.167 -0.287 -0.872 -1.007 1.117 -0.313 RESID 39 (S): 0.476 0.684 -0.374 -1.679 ----- -0.230 RESID 40 (H): -2.558 -0.022 3.874 -1.153 -1.574 0.115 RESID 41 (L): 0.931 -0.865 -0.936 0.346 -1.942 0.236 RESID 42 (I): 1.048 -0.238 -0.963 -3.782 0.499 0.309 RESID 43 (N): 0.081 -0.018 0.982 -1.066 -0.428 -0.153 RESID 44 (L): 5.192 -0.268 1.031 1.124 0.077 0.124 RESID 45 (G): 1.417 ----- -0.839 0.270 ----- -0.119 RESID 46 (D): -0.768 -0.103 -1.352 -1.486 -0.704 -0.409 RESID 47 (K): -1.852 -0.969 ----- 1.685 ----- 0.574 RESID 48 (P): ----- 0.128 -0.216 -0.687 0.207 ----- RESID 49 (Q): 3.680 -0.332 0.345 -0.608 -0.876 0.140 RESID 50 (W): -3.689 -0.098 ----- -1.679 -2.156 -0.416 RESID 51 (F): 5.862 -0.605 -2.463 0.424 0.418 -1.480 RESID 52 (L): -0.453 -0.565 -0.064 -1.718 -1.000 -1.145 RESID 53 (E): -1.484 -0.401 -1.164 -0.397 -0.187 -0.767 RESID 54 (I): -0.709 0.796 0.467 -6.585 3.085 -0.307 RESID 55 (S): -1.634 -0.434 ----- -1.780 ----- -0.494 RESID 56 (P): ----- -0.130 1.237 0.327 -0.028 ----- RESID 57 (E): -0.147 -0.327 0.301 0.312 -0.065 -0.042 RESID 58 (G): 1.357 ----- 0.049 0.091 ----- 0.456 RESID 59 (K): -3.240 -0.146 1.747 1.004 2.820 -1.005 RESID 60 (V): -6.164 -0.478 ----- 0.095 ----- -0.504 RESID 61 (P): ----- 0.291 -0.884 -1.140 ----- ----- RESID 62 (V): -1.610 -0.927 0.524 1.531 -0.652 -0.416 RESID 63 (V): 4.990 0.924 -1.542 -1.777 2.357 0.831 RESID 64 (K): 0.928 -1.077 -0.577 -0.135 -2.450 -0.484 RESID 65 (I): 1.605 -0.141 -0.893 -1.967 -1.483 0.344 RESID 66 (D): -0.922 ----- -0.986 0.410 0.181 0.225 RESID 67 (D): -0.362 -0.422 -0.404 -0.463 -0.349 -0.366 RESID 68 (K): 2.568 0.103 -0.331 -0.458 -0.216 -0.006 RESID 69 (W): 3.745 -0.794 2.030 1.349 -3.030 0.907 RESID 70 (V): 13.875 -0.583 -0.472 2.599 -1.471 1.169 RESID 71 (A): 7.412 0.281 -0.503 -1.052 1.256 -0.416 RESID 72 (D): -9.038 -0.565 -0.199 1.977 -0.733 -0.073 RESID 73 (S): 4.050 0.835 -1.227 2.884 -32.566 0.772 RESID 74 (D): -0.735 -0.350 0.655 1.111 0.256 -0.479 RESID 75 (V): 6.321 -0.542 2.101 0.459 -2.567 -0.015 RESID 76 (I): 2.142 -0.808 1.406 1.877 1.810 1.069 RESID 77 (V): -8.213 -0.389 0.419 2.077 -1.985 0.469 RESID 78 (G): -0.508 ----- 0.498 -0.568 ----- -0.640 RESID 79 (I): 1.613 -0.133 1.427 1.170 ----- 0.095 RESID 80 (L): -4.268 -0.297 0.370 -0.469 0.158 0.861 RESID 81 (E): 0.318 -0.449 -1.897 -0.593 0.008 -0.683 RESID 82 (E): -2.498 -0.240 1.282 -0.074 0.211 -0.457 RESID 83 (K): -1.386 -0.474 0.857 2.533 1.115 0.446 RESID 84 (N): -5.536 0.187 ----- -0.849 ----- 0.013 RESID 85 (P): ----- -0.014 ----- ----- ----- ----- RESID 88 (P): ----- -0.226 1.326 0.804 -1.132 ----- RESID 89 (L): 1.054 -0.119 0.173 -1.516 1.690 1.083 RESID 90 (A): -1.009 -0.397 0.779 1.660 1.322 -1.175 RESID 91 (T): 6.141 -0.278 ----- 2.468 ----- 1.107 RESID 92 (P): ----- 0.122 ----- ----- ----- ----- RESID 93 (P): ----- -0.252 0.046 2.420 -0.671 ----- RESID 94 (E): -1.200 0.070 -1.087 -0.322 -1.270 1.335 RESID 95 (F): 1.543 0.863 -1.744 -4.873 2.676 0.799 RESID 96 (A): -0.586 -0.413 -0.831 0.570 0.796 -0.625 RESID 97 (S): -5.678 0.245 -1.166 -3.606 0.921 0.866 RESID 98 (V): 3.993 -0.200 -1.423 -1.315 -1.248 -0.063 RESID 99 (G): 6.703 ----- 1.251 -2.091 ----- 0.385 RESID 100 (S): 0.619 -0.494 0.407 1.198 0.425 -0.191 RESID 101 (K): -1.783 0.302 0.382 -3.107 -0.927 1.599 RESID 102 (I): 2.366 0.378 -1.250 1.572 ----- 0.503 RESID 103 (F): -0.289 ----- ----- 0.213 ----- 1.520 RESID 104 (P): ----- -0.468 1.076 0.302 -1.045 ----- RESID 105 (S): -2.669 -0.075 0.770 0.092 ----- -0.436 RESID 106 (F): 9.300 -0.180 -2.155 0.726 -1.204 1.446 RESID 107 (V): 4.711 -1.549 -0.245 1.068 0.157 0.859 RESID 108 (K): -5.452 -0.224 0.584 -0.069 0.239 -0.307 RESID 109 (F): -0.705 0.510 0.648 -3.119 0.332 -0.293 RESID 110 (L): 2.287 -1.054 -1.602 0.877 -1.723 1.062 RESID 111 (K): -5.422 -0.311 -1.140 -0.981 0.138 -0.475 RESID 112 (S): 0.917 -0.367 2.804 0.299 -1.192 -0.697 RESID 113 (K): 3.557 0.118 -0.697 -0.728 0.159 0.473 RESID 114 (D): -1.268 0.330 ----- -2.764 ----- 0.456 RESID 115 (P): ----- 0.129 1.057 0.910 2.641 ----- RESID 116 (N): -4.373 0.406 0.488 -1.733 0.543 0.233 RESID 117 (D): -4.760 -0.438 ----- -1.268 ----- -0.783 RESID 118 (G): -0.328 ----- 1.123 -1.821 ----- -0.319 RESID 119 (T): 4.336 -0.211 3.129 1.106 -0.053 0.965 RESID 120 (E): 5.682 -1.130 -0.696 0.833 ----- 0.421 RESID 121 (Q): -0.820 0.109 -0.164 2.096 -1.577 -0.076 RESID 122 (A): -2.323 0.003 1.676 -0.300 -0.013 -0.114 RESID 123 (L): -0.034 0.264 -0.163 0.535 -0.464 0.229 RESID 124 (L): 0.324 -0.132 0.374 0.324 -0.100 1.110 RESID 125 (E): -0.429 -0.094 -2.754 0.190 3.591 0.422 RESID 126 (E): -0.279 0.503 1.249 0.227 0.046 -0.677 RESID 127 (L): 2.268 -0.220 0.122 1.350 0.518 0.537 RESID 128 (K): 0.280 -0.172 0.955 0.017 -0.093 1.142 RESID 129 (A): 0.807 0.027 1.611 -0.172 -0.658 0.242 RESID 130 (L): 1.408 -0.020 -0.699 -0.355 -0.780 -0.008 RESID 131 (D): 1.852 -0.184 -0.538 1.038 3.257 -0.036 RESID 132 (G): -4.654 ----- 1.012 -0.431 ----- 0.202 RESID 133 (H): -0.413 -0.133 0.194 1.206 1.210 -0.072 RESID 134 (L): 1.206 0.214 -0.311 -1.010 0.986 -0.179 RESID 135 (K): 1.291 -1.025 -1.270 0.771 0.455 0.001 RESID 136 (V): -0.046 -0.139 0.152 -0.833 1.752 -1.146 RESID 137 (H): -0.358 -0.180 -3.454 -0.703 -2.922 0.607 RESID 138 (G): -4.787 ----- ----- 0.181 ----- -1.095 RESID 139 (P): ----- 0.271 -1.104 2.056 2.201 ----- RESID 140 (F): 2.384 0.505 -1.855 -2.637 -0.530 0.381 RESID 141 (I): -2.293 1.685 -0.021 2.940 -2.534 0.482 RESID 142 (A): -2.533 1.592 -0.526 -3.194 0.417 1.666 RESID 143 (G): 5.778 ----- 0.001 0.435 ----- -0.723 RESID 144 (E): 2.578 -0.452 1.400 1.868 -0.526 0.413 RESID 145 (K): 0.311 -0.089 -0.132 -0.641 -0.578 0.013 RESID 146 (I): 3.532 -0.717 -2.653 -0.074 2.267 -0.842 RESID 147 (T): 0.536 -0.214 -0.760 0.975 ----- 1.393 RESID 148 (A): 1.140 1.106 -1.131 0.254 0.158 1.149 RESID 149 (V): 0.501 0.939 -0.749 -0.939 -0.317 0.613 RESID 150 (D): -0.928 0.161 -1.296 -0.010 ----- -0.306 RESID 151 (L): -4.274 0.031 -2.405 -1.684 -2.751 -0.900 RESID 152 (S): -5.382 -0.395 1.505 -2.667 0.114 -0.147 RESID 153 (L): -3.915 -0.939 1.882 0.285 0.499 0.267 RESID 154 (A): -1.227 0.251 ----- 1.012 ----- 0.541 RESID 155 (P): ----- 0.094 0.677 1.040 2.327 ----- RESID 156 (K): -4.892 -0.293 -0.262 2.517 1.457 -0.860 RESID 157 (L): -2.145 0.507 -1.133 -0.545 -0.142 1.010 RESID 158 (Y): 3.670 0.261 -1.813 -1.339 0.972 0.660 RESID 159 (H): 0.184 0.543 -1.222 3.937 2.742 0.148 RESID 160 (L): -3.591 -0.119 3.547 -0.248 1.352 -0.961 RESID 161 (E): -0.554 -0.116 1.557 0.536 -0.274 0.422 RESID 162 (V): -0.817 -0.341 1.036 -0.367 1.033 0.379 RESID 163 (A): -1.128 0.042 0.874 0.518 -1.044 1.165 RESID 164 (L): -3.294 -0.161 2.121 0.766 -2.454 0.332 RESID 165 (G): 1.749 ----- -1.150 0.901 ----- -0.106 RESID 166 (H): 0.452 ----- 0.593 2.065 -0.709 -0.145 RESID 167 (F): -7.623 -0.609 1.874 2.278 -2.583 0.712 RESID 168 (K): -6.727 0.130 0.023 -1.363 1.260 -0.833 RESID 169 (N): -1.595 -0.089 -1.146 -0.299 -1.267 -1.038 RESID 170 (W): -6.912 0.338 ----- 1.847 ----- -0.680 RESID 171 (P): ----- 0.369 ----- ----- ----- ----- RESID 172 (I): -1.167 0.432 ----- ----- ----- -0.349 RESID 173 (P): ----- -0.342 -0.063 1.723 -0.022 ----- RESID 174 (D): 0.761 -0.432 -1.285 -0.696 -0.202 -0.790 RESID 175 (N): -4.820 -0.102 0.988 -1.424 -1.586 -0.697 RESID 176 (L): 5.240 -0.293 0.382 -1.050 -2.458 -0.070 RESID 177 (T): -7.328 -0.384 0.909 -1.027 0.013 -0.655 RESID 178 (H): 4.008 -0.347 1.109 -0.214 -1.615 0.758 RESID 179 (V): 2.724 -0.291 -0.665 0.840 -0.202 0.765 RESID 180 (L): -2.328 -0.110 1.342 0.129 -0.748 -0.180 RESID 181 (N): 0.892 -0.134 -1.644 -0.048 0.353 -0.246 RESID 182 (Y): 0.952 0.050 -1.172 -1.065 1.986 -0.273 RESID 183 (I): -2.808 1.183 1.514 2.012 -0.628 -0.107 RESID 184 (K): -0.778 -0.868 0.056 -0.212 -0.365 -0.521 RESID 185 (L): -0.764 0.380 0.926 -0.182 0.398 -0.263 RESID 186 (L): 2.836 -0.338 -3.047 1.278 0.688 0.871 RESID 187 (F): -0.002 -0.930 1.127 -1.504 -3.626 0.990 RESID 188 (S): -5.111 -0.428 1.010 1.325 -0.637 -0.630 RESID 189 (R): 2.611 0.127 -2.561 0.380 1.456 -1.530 RESID 190 (E): 2.158 -0.221 -0.723 0.614 -0.021 0.154 RESID 191 (S): -2.923 -0.359 -0.045 -0.516 ----- 0.116 RESID 192 (F): 6.707 -1.287 -0.927 4.858 1.688 -0.512 RESID 193 (K): -1.614 -0.369 0.010 0.677 -0.162 -0.121 RESID 194 (K): -2.793 -0.148 -0.143 -0.210 1.074 0.349 RESID 195 (T): -2.977 -0.115 -3.156 -1.671 1.302 -0.581 RESID 196 (R): -1.129 -0.501 -1.607 -1.756 -0.755 -0.456 RESID 197 (A): -0.925 -0.547 -0.422 -2.148 -0.461 0.048 RESID 198 (A): 0.027 -0.197 0.801 -0.143 -1.447 1.369 RESID 199 (E): -0.347 0.231 0.476 2.925 -0.681 1.293 RESID 200 (E): -5.051 -0.207 0.148 -0.042 -0.857 0.448 RESID 201 (H): 5.282 0.180 1.692 -0.137 0.988 -0.293 RESID 202 (V): 4.532 0.049 ----- 0.255 -0.457 0.253 RESID 203 (I): -1.997 0.964 1.327 0.304 -5.377 0.648 RESID 204 (A): 0.008 -0.485 2.660 2.336 0.985 -0.296 RESID 205 (G): -4.467 ----- 1.229 1.291 ----- 0.097 RESID 206 (W): -3.537 0.011 ----- -1.100 ----- -0.337 RESID 208 (P): ----- ----- -2.087 0.080 1.478 ----- RESID 209 (K): -0.864 0.187 ----- ----- ----- 0.068 RESID 210 (V): ----- -0.459 2.130 ----- ----- ----- RESID 211 (N): -0.929 ----- -0.432 -2.144 -1.118 0.360 DATA CS_STAT_INFO N RMS: 3.786 ppm Count: 188 Average Difference: 0.079 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.515 ppm Count: 212 Average Difference: 0.081 +/- 0.510 ppm DATA CS_STAT_INFO C RMS: 1.326 ppm Count: 185 Average Difference: 0.047 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 195 Average Difference: -0.047 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 3.015 ppm Count: 159 Average Difference: 0.283 +/- 3.011 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 188 Average Difference: -0.093 +/- 0.693 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.547 -0.699 RESID 2 (A): C 173.222 173.222 175.642 -2.420 RESID 2 (A): CA 51.367 51.367 51.929 -0.562 RESID 2 (A): CB 17.444 17.444 20.133 -2.689 RESID 3 (L): N 122.319 122.319 122.217 0.102 RESID 3 (L): HA 4.444 4.444 5.262 -0.818 RESID 3 (L): C 175.857 175.857 175.591 0.266 RESID 3 (L): CA 55.803 55.803 53.931 1.872 RESID 3 (L): CB 42.463 42.463 45.684 -3.221 RESID 3 (L): H 8.213 8.213 8.377 -0.164 RESID 4 (E): N 122.191 122.191 122.724 -0.533 RESID 4 (E): HA 5.388 5.388 5.650 -0.262 RESID 4 (E): C 174.434 174.434 174.787 -0.353 RESID 4 (E): CA 54.926 54.926 54.712 0.214 RESID 4 (E): CB 33.875 33.875 34.312 -0.437 RESID 4 (E): H 7.559 7.559 8.576 -1.017 RESID 5 (I): N 118.743 118.743 122.485 -3.742 RESID 5 (I): HA 5.698 5.698 4.516 1.182 RESID 5 (I): C 173.632 173.632 175.178 -1.546 RESID 5 (I): CA 57.956 57.956 59.914 -1.958 RESID 5 (I): CB 42.474 42.474 43.343 -0.869 RESID 5 (I): H 8.926 8.926 8.419 0.507 RESID 6 (C): N 124.294 124.294 122.544 1.750 RESID 6 (C): HA 5.635 5.635 4.634 1.001 RESID 6 (C): C 174.149 174.149 172.877 1.272 RESID 6 (C): CA 57.738 57.738 58.380 -0.642 RESID 6 (C): CB 29.415 29.415 29.057 0.358 RESID 6 (C): H 9.212 9.212 8.873 0.339 RESID 7 (V): N 112.896 112.896 118.699 -5.803 RESID 7 (V): HA 5.021 5.021 4.573 0.448 RESID 7 (V): C 172.892 172.892 174.239 -1.347 RESID 7 (V): CA 58.150 58.150 58.686 -0.536 RESID 7 (V): CB 35.177 35.177 35.374 -0.197 RESID 7 (V): H 8.603 8.603 8.535 0.068 RESID 8 (K): N 122.147 122.147 121.738 0.409 RESID 8 (K): HA 4.180 4.180 4.286 -0.106 RESID 8 (K): C 176.317 176.317 176.611 -0.294 RESID 8 (K): CA 57.123 57.123 57.180 -0.057 RESID 8 (K): CB 33.884 33.884 32.773 1.111 RESID 8 (K): H 7.056 7.056 8.684 -1.628 RESID 9 (A): N 131.173 131.173 128.465 2.708 RESID 9 (A): HA 4.375 4.375 4.443 -0.068 RESID 9 (A): C 176.185 176.185 176.997 -0.812 RESID 9 (A): CA 50.563 50.563 51.107 -0.544 RESID 9 (A): CB 19.909 19.909 19.769 0.140 RESID 9 (A): H 8.522 8.522 8.197 0.325 RESID 10 (A): N 123.972 123.972 122.004 1.968 RESID 10 (A): HA 3.816 3.816 4.258 -0.442 RESID 10 (A): C 175.228 175.228 177.205 -1.977 RESID 10 (A): CA 52.434 52.434 51.673 0.761 RESID 10 (A): CB 16.315 16.315 19.058 -2.743 RESID 10 (A): H 8.300 8.300 8.225 0.075 RESID 11 (V): N 126.998 126.998 124.589 2.409 RESID 11 (V): HA 4.015 4.015 3.787 0.228 RESID 11 (V): C 176.595 176.595 177.110 -0.515 RESID 11 (V): CA 65.137 65.137 63.977 1.160 RESID 11 (V): CB 30.902 30.902 31.389 -0.487 RESID 11 (V): H 8.891 8.891 8.841 0.050 RESID 12 (G): N 115.319 115.319 115.168 0.151 RESID 12 (G): C 173.856 173.856 173.855 0.001 RESID 12 (G): CA 44.932 44.932 45.237 -0.305 RESID 12 (G): H 8.724 8.724 8.833 -0.109 RESID 13 (A): N 122.777 122.777 122.436 0.341 RESID 13 (A): HA 4.606 4.606 4.594 0.012 RESID 13 (A): CA 50.275 50.275 50.368 -0.093 RESID 13 (A): H 7.484 7.484 7.616 -0.132 RESID 14 (P): HA 4.210 4.210 4.389 -0.179 RESID 14 (P): C 175.142 175.142 175.838 -0.696 RESID 14 (P): CA 64.241 64.241 63.152 1.089 RESID 14 (P): CB 32.002 32.002 29.949 2.053 RESID 15 (N): N 113.015 113.015 117.395 -4.380 RESID 15 (N): HA 4.669 4.669 4.688 -0.019 RESID 15 (N): C 173.734 173.734 174.625 -0.891 RESID 15 (N): CA 52.463 52.463 53.451 -0.988 RESID 15 (N): CB 38.029 38.029 41.105 -3.076 RESID 15 (N): H 8.118 8.118 8.125 -0.007 RESID 16 (I): N 123.096 123.096 118.687 4.409 RESID 16 (I): HA 4.120 4.120 4.422 -0.302 RESID 16 (I): C 173.791 173.791 173.788 0.003 RESID 16 (I): CA 59.097 59.097 60.161 -1.064 RESID 16 (I): CB 39.026 39.026 41.070 -2.044 RESID 16 (I): H 8.103 8.103 7.220 0.883 RESID 17 (L): N 127.361 127.361 120.669 6.692 RESID 17 (L): HA 3.671 3.671 4.945 -1.274 RESID 17 (L): C 174.960 174.960 175.609 -0.649 RESID 17 (L): CA 57.165 57.165 54.484 2.681 RESID 17 (L): CB 42.017 42.017 42.685 -0.668 RESID 17 (L): H 8.164 8.164 8.604 -0.440 RESID 18 (G): N 111.499 111.499 105.282 6.217 RESID 18 (G): C 171.844 171.844 172.462 -0.618 RESID 18 (G): CA 44.740 44.740 44.285 0.455 RESID 18 (G): H 7.777 7.777 8.262 -0.485 RESID 19 (D): N 111.392 111.392 121.103 -9.711 RESID 19 (D): HA 4.434 4.434 4.901 -0.467 RESID 19 (D): C 175.221 175.221 176.495 -1.274 RESID 19 (D): CA 53.177 53.177 54.161 -0.984 RESID 19 (D): CB 43.313 43.313 40.556 2.757 RESID 19 (D): H 8.337 8.337 8.495 -0.158 RESID 20 (C): N 125.162 125.162 122.556 2.606 RESID 20 (C): HA 4.515 4.515 5.284 -0.769 RESID 20 (C): CA 58.197 58.197 55.464 2.733 RESID 20 (C): H 7.851 7.851 7.995 -0.144 RESID 21 (P): HA 4.025 4.025 4.155 -0.130 RESID 21 (P): C 178.610 178.610 175.297 3.313 RESID 21 (P): CA 64.429 64.429 64.143 0.286 RESID 21 (P): CB 31.806 31.806 31.402 0.404 RESID 22 (F): N 130.369 130.369 111.284 19.085 RESID 22 (F): HA 4.170 4.170 4.896 -0.726 RESID 22 (F): C 178.858 178.858 177.494 1.364 RESID 22 (F): CA 61.118 61.118 56.522 4.596 RESID 22 (F): CB 37.816 37.816 38.307 -0.491 RESID 22 (F): H 9.171 9.171 7.351 1.820 RESID 23 (C): N 126.329 126.329 121.014 5.315 RESID 23 (C): HA 5.487 5.487 4.165 1.322 RESID 23 (C): C 177.495 177.495 176.406 1.089 RESID 23 (C): CA 64.160 64.160 61.468 2.692 RESID 23 (C): CB 29.302 29.302 26.568 2.734 RESID 23 (C): H 10.200 10.200 7.715 2.485 RESID 24 (Q): N 119.585 119.585 118.625 0.960 RESID 24 (Q): HA 4.694 4.694 4.008 0.686 RESID 24 (Q): C 180.149 180.149 177.855 2.294 RESID 24 (Q): CA 59.793 59.793 57.491 2.302 RESID 24 (Q): H 8.490 8.490 8.404 0.086 RESID 25 (R): N 118.568 118.568 120.735 -2.167 RESID 25 (R): HA 4.289 4.289 4.013 0.276 RESID 25 (R): C 176.331 176.331 178.438 -2.107 RESID 25 (R): H 7.476 7.476 7.611 -0.135 RESID 26 (V): N 118.806 118.806 119.572 -0.766 RESID 26 (V): HA 3.658 3.658 3.885 -0.227 RESID 26 (V): C 176.818 176.818 176.961 -0.143 RESID 26 (V): H 7.165 7.165 7.464 -0.299 RESID 27 (L): N 119.846 119.846 120.069 -0.223 RESID 27 (L): HA 3.688 3.688 3.689 -0.001 RESID 27 (L): C 178.651 178.651 179.014 -0.363 RESID 27 (L): H 8.147 8.147 7.476 0.671 RESID 28 (L): N 117.145 117.145 120.648 -3.503 RESID 28 (L): HA 3.681 3.681 3.929 -0.248 RESID 28 (L): C 178.526 178.526 179.349 -0.823 RESID 28 (L): H 9.178 9.178 8.469 0.709 RESID 29 (S): N 114.735 114.735 116.165 -1.430 RESID 29 (S): HA 3.757 3.757 4.194 -0.437 RESID 29 (S): C 174.586 174.586 177.012 -2.426 RESID 29 (S): H 7.258 7.258 7.667 -0.409 RESID 30 (L): N 120.722 120.722 123.359 -2.637 RESID 30 (L): HA 3.102 3.102 3.971 -0.869 RESID 30 (L): C 179.040 179.040 178.538 0.502 RESID 30 (L): H 7.821 7.821 7.712 0.109 RESID 31 (E): N 115.934 115.934 118.015 -2.081 RESID 31 (E): HA 4.937 4.937 4.150 0.787 RESID 31 (E): C 181.549 181.549 178.140 3.409 RESID 31 (E): CA 58.679 58.679 58.348 0.331 RESID 31 (E): CB 29.437 29.437 29.650 -0.213 RESID 31 (E): H 8.321 8.321 7.878 0.443 RESID 32 (E): N 118.896 118.896 118.982 -0.086 RESID 32 (E): HA 3.933 3.933 4.080 -0.147 RESID 32 (E): C 178.135 178.135 178.296 -0.161 RESID 32 (E): CA 58.963 58.963 58.572 0.391 RESID 32 (E): CB 28.669 28.669 29.745 -1.076 RESID 32 (E): H 8.709 8.709 7.941 0.768 RESID 33 (K): N 114.721 114.721 116.459 -1.738 RESID 33 (K): HA 4.072 4.072 4.352 -0.280 RESID 33 (K): C 174.459 174.459 175.361 -0.902 RESID 33 (K): CA 56.231 56.231 56.010 0.221 RESID 33 (K): CB 33.877 33.877 32.672 1.205 RESID 33 (K): H 7.491 7.491 7.344 0.147 RESID 34 (K): N 116.758 116.758 114.699 2.059 RESID 34 (K): HA 3.776 3.776 3.993 -0.217 RESID 34 (K): C 175.711 175.711 176.568 -0.857 RESID 34 (K): CA 56.894 56.894 57.361 -0.467 RESID 34 (K): CB 28.836 28.836 29.544 -0.708 RESID 34 (K): H 7.663 7.663 7.277 0.386 RESID 35 (I): N 122.098 122.098 115.098 7.000 RESID 35 (I): HA 4.304 4.304 4.670 -0.366 RESID 35 (I): CA 58.622 58.622 58.160 0.462 RESID 35 (I): H 8.080 8.080 7.702 0.378 RESID 36 (P): HA 3.630 3.630 4.493 -0.863 RESID 36 (P): C 176.140 176.140 175.543 0.597 RESID 36 (P): CA 62.719 62.719 62.690 0.029 RESID 36 (P): CB 32.369 32.369 32.587 -0.218 RESID 37 (Y): N 116.131 116.131 112.764 3.367 RESID 37 (Y): HA 5.330 5.330 5.052 0.278 RESID 37 (Y): C 173.387 173.387 173.692 -0.305 RESID 37 (Y): CA 55.470 55.470 56.461 -0.991 RESID 37 (Y): CB 41.591 41.591 40.230 1.361 RESID 37 (Y): H 7.800 7.800 7.874 -0.074 RESID 38 (K): N 121.946 121.946 121.559 0.387 RESID 38 (K): HA 4.431 4.431 4.611 -0.180 RESID 38 (K): C 174.738 174.738 175.233 -0.495 RESID 38 (K): CA 54.361 54.361 56.082 -1.721 RESID 38 (K): CB 34.923 34.923 35.356 -0.433 RESID 38 (K): H 8.503 8.503 8.853 -0.350 RESID 39 (S): N 120.077 120.077 117.966 2.111 RESID 39 (S): HA 5.385 5.385 4.293 1.092 RESID 39 (S): C 173.918 173.918 173.316 0.602 RESID 39 (S): CA 56.397 56.397 58.655 -2.258 RESID 39 (S): H 8.582 8.582 8.973 -0.391 RESID 40 (H): N 122.433 122.433 119.156 3.277 RESID 40 (H): HA 4.869 4.869 5.075 -0.206 RESID 40 (H): C 177.411 177.411 173.501 3.910 RESID 40 (H): CA 54.135 54.135 54.923 -0.788 RESID 40 (H): CB 31.834 31.834 30.401 1.433 RESID 40 (H): H 9.181 9.181 8.321 0.860 RESID 41 (L): N 124.941 124.941 121.935 3.006 RESID 41 (L): HA 4.212 4.212 5.164 -0.952 RESID 41 (L): C 176.019 176.019 174.923 1.096 RESID 41 (L): CA 54.091 54.091 53.384 0.707 RESID 41 (L): CB 41.484 41.484 45.183 -3.699 RESID 41 (L): H 8.962 8.962 7.538 1.424 RESID 42 (I): N 125.196 125.196 120.144 5.052 RESID 42 (I): HA 3.872 3.872 4.248 -0.376 RESID 42 (I): C 174.635 174.635 174.394 0.241 RESID 42 (I): CA 57.216 57.216 58.671 -1.455 RESID 42 (I): CB 39.117 39.117 39.914 -0.797 RESID 42 (I): H 9.004 9.004 8.581 0.423 RESID 43 (N): N 127.683 127.683 126.981 0.702 RESID 43 (N): HA 4.656 4.656 4.754 -0.098 RESID 43 (N): C 176.253 176.253 175.756 0.497 RESID 43 (N): CA 50.962 50.962 52.333 -1.371 RESID 43 (N): CB 36.858 36.858 37.750 -0.892 RESID 43 (N): H 8.886 8.886 8.807 0.079 RESID 44 (L): N 125.852 125.852 123.892 1.960 RESID 44 (L): HA 3.699 3.699 4.007 -0.308 RESID 44 (L): C 177.784 177.784 176.643 1.141 RESID 44 (L): CA 56.673 56.673 55.570 1.103 RESID 44 (L): CB 40.064 40.064 39.693 0.371 RESID 44 (L): H 8.334 8.334 8.220 0.114 RESID 45 (G): N 105.251 105.251 104.563 0.688 RESID 45 (G): C 173.363 173.363 174.164 -0.801 RESID 45 (G): CA 45.032 45.032 44.630 0.402 RESID 45 (G): H 8.057 8.057 8.367 -0.310 RESID 46 (D): N 122.673 122.673 121.898 0.775 RESID 46 (D): HA 4.514 4.514 4.514 0.000 RESID 46 (D): C 173.785 173.785 175.181 -1.396 RESID 46 (D): CA 52.786 52.786 54.384 -1.598 RESID 46 (D): CB 39.985 39.985 41.049 -1.064 RESID 46 (D): H 7.352 7.352 7.725 -0.373 RESID 47 (K): N 123.186 123.186 124.819 -1.633 RESID 47 (K): HA 3.955 3.955 4.957 -1.002 RESID 47 (K): CA 55.241 55.241 53.761 1.480 RESID 47 (K): H 8.417 8.417 7.916 0.501 RESID 48 (P): HA 4.450 4.450 4.359 0.091 RESID 48 (P): C 177.591 177.591 177.808 -0.217 RESID 48 (P): CA 61.590 61.590 62.331 -0.741 RESID 48 (P): CB 32.544 32.544 32.384 0.160 RESID 49 (Q): N 123.601 123.601 119.549 4.052 RESID 49 (Q): HA 3.692 3.692 4.044 -0.352 RESID 49 (Q): C 178.311 178.311 177.947 0.364 RESID 49 (Q): CA 59.294 59.294 59.485 -0.191 RESID 49 (Q): CB 27.497 27.497 28.318 -0.821 RESID 49 (Q): H 8.874 8.874 8.750 0.124 RESID 50 (W): N 114.994 114.994 118.632 -3.638 RESID 50 (W): HA 4.132 4.132 4.317 -0.185 RESID 50 (W): CA 58.508 58.508 60.087 -1.579 RESID 50 (W): CB 26.997 26.997 29.054 -2.057 RESID 50 (W): H 7.970 7.970 8.421 -0.451 RESID 51 (F): N 122.480 122.480 115.821 6.659 RESID 51 (F): HA 3.400 3.400 4.162 -0.762 RESID 51 (F): C 175.345 175.345 177.977 -2.632 RESID 51 (F): CA 59.355 59.355 58.908 0.447 RESID 51 (F): CB 38.476 38.476 38.007 0.469 RESID 51 (F): H 5.898 5.898 7.610 -1.712 RESID 52 (L): N 120.486 120.486 120.255 0.231 RESID 52 (L): HA 3.506 3.506 4.022 -0.516 RESID 52 (L): C 178.694 178.694 178.670 0.024 RESID 52 (L): CA 55.953 55.953 57.168 -1.215 RESID 52 (L): CB 40.775 40.775 41.573 -0.798 RESID 52 (L): H 7.023 7.023 8.094 -1.071 RESID 53 (E): N 115.068 115.068 118.911 -3.843 RESID 53 (E): HA 3.744 3.744 3.937 -0.193 RESID 53 (E): C 177.190 177.190 176.967 0.223 RESID 53 (E): CA 58.228 58.228 58.950 -0.722 RESID 53 (E): CB 29.441 29.441 29.905 -0.464 RESID 53 (E): H 7.178 7.178 7.493 -0.315 RESID 54 (I): N 115.822 115.822 115.630 0.192 RESID 54 (I): HA 3.991 3.991 3.398 0.593 RESID 54 (I): C 176.523 176.523 176.387 0.136 RESID 54 (I): CA 55.349 55.349 62.002 -6.653 RESID 54 (I): CB 41.426 41.426 38.750 2.676 RESID 54 (I): H 6.613 6.613 6.788 -0.175 RESID 55 (S): N 113.054 113.054 114.453 -1.399 RESID 55 (S): HA 4.421 4.421 4.546 -0.125 RESID 55 (S): CA 53.131 53.131 54.912 -1.781 RESID 55 (S): H 7.349 7.349 7.784 -0.435 RESID 56 (P): HA 4.253 4.253 4.295 -0.042 RESID 56 (P): C 178.505 178.505 177.250 1.255 RESID 56 (P): CA 64.897 64.897 64.323 0.574 RESID 56 (P): CB 32.053 32.053 32.072 -0.019 RESID 57 (E): N 114.958 114.958 115.897 -0.939 RESID 57 (E): HA 4.143 4.143 4.390 -0.247 RESID 57 (E): C 177.257 177.257 176.956 0.301 RESID 57 (E): CA 56.067 56.067 55.799 0.268 RESID 57 (E): CB 29.651 29.651 29.880 -0.229 RESID 57 (E): H 8.398 8.398 8.191 0.207 RESID 58 (G): N 109.464 109.464 107.764 1.700 RESID 58 (G): C 173.105 173.105 174.102 -0.997 RESID 58 (G): CA 46.463 46.463 46.093 0.370 RESID 58 (G): H 8.425 8.425 7.933 0.492 RESID 59 (K): N 117.040 117.040 117.497 -0.457 RESID 59 (K): HA 4.298 4.298 4.453 -0.155 RESID 59 (K): C 175.997 175.997 174.790 1.207 RESID 59 (K): CA 56.030 56.030 55.470 0.560 RESID 59 (K): CB 34.302 34.302 33.115 1.187 RESID 59 (K): H 6.747 6.747 7.631 -0.884 RESID 60 (V): N 109.975 109.975 121.127 -11.152 RESID 60 (V): HA 4.318 4.318 4.632 -0.314 RESID 60 (V): CA 58.159 58.159 58.440 -0.281 RESID 60 (V): H 7.883 7.883 7.774 0.109 RESID 61 (P): HA 5.202 5.202 5.056 0.146 RESID 61 (P): C 175.919 175.919 176.308 -0.389 RESID 61 (P): CA 61.583 61.583 62.611 -1.028 RESID 62 (V): N 113.035 113.035 114.107 -1.072 RESID 62 (V): HA 3.963 3.963 4.973 -1.010 RESID 62 (V): C 174.919 174.919 174.602 0.317 RESID 62 (V): CA 60.500 60.500 58.839 1.661 RESID 62 (V): CB 35.179 35.179 35.663 -0.484 RESID 62 (V): H 7.569 7.569 7.863 -0.294 RESID 63 (V): N 124.000 124.000 119.957 4.043 RESID 63 (V): HA 5.307 5.307 4.334 0.973 RESID 63 (V): C 172.715 172.715 173.932 -1.217 RESID 63 (V): CA 59.545 59.545 61.411 -1.866 RESID 63 (V): CB 35.907 35.907 35.007 0.900 RESID 63 (V): H 9.122 9.122 8.496 0.626 RESID 64 (K): N 130.388 130.388 128.219 2.169 RESID 64 (K): HA 4.067 4.067 5.210 -1.143 RESID 64 (K): C 174.781 174.781 174.501 0.280 RESID 64 (K): CA 54.922 54.922 54.859 0.063 RESID 64 (K): CB 30.886 30.886 35.522 -4.636 RESID 64 (K): H 8.208 8.208 8.664 -0.456 RESID 65 (I): N 128.922 128.922 127.305 1.617 RESID 65 (I): HA 4.019 4.019 4.567 -0.548 RESID 65 (I): C 174.635 174.635 174.605 0.030 RESID 65 (I): CA 59.785 59.785 60.136 -0.351 RESID 65 (I): CB 35.970 35.970 41.484 -5.514 RESID 65 (I): H 8.626 8.626 8.960 -0.334 RESID 66 (D): N 127.369 127.369 131.479 -4.110 RESID 66 (D): C 174.467 174.467 175.253 -0.786 RESID 66 (D): CA 56.148 56.148 55.791 0.357 RESID 66 (D): CB 38.893 38.893 40.126 -1.233 RESID 66 (D): H 8.866 8.866 9.083 -0.217 RESID 67 (D): N 113.944 113.944 113.345 0.599 RESID 67 (D): HA 4.070 4.070 4.277 -0.207 RESID 67 (D): C 174.427 174.427 174.558 -0.131 RESID 67 (D): CA 55.156 55.156 56.053 -0.897 RESID 67 (D): CB 40.421 40.421 40.574 -0.153 RESID 67 (D): H 8.434 8.434 8.715 -0.281 RESID 68 (K): N 119.956 119.956 117.301 2.655 RESID 68 (K): HA 4.572 4.572 4.661 -0.089 RESID 68 (K): C 174.040 174.040 175.128 -1.088 RESID 68 (K): CA 54.676 54.676 54.864 -0.188 RESID 68 (K): CB 35.489 35.489 34.864 0.625 RESID 68 (K): H 7.577 7.577 7.816 -0.239 RESID 69 (W): N 122.853 122.853 121.389 1.464 RESID 69 (W): HA 4.854 4.854 5.812 -0.958 RESID 69 (W): C 176.556 176.556 174.355 2.201 RESID 69 (W): CA 56.882 56.882 54.691 2.191 RESID 69 (W): CB 28.888 28.888 31.856 -2.968 RESID 69 (W): H 8.687 8.687 7.803 0.884 RESID 70 (V): N 127.990 127.990 113.380 14.610 RESID 70 (V): HA 4.129 4.129 4.546 -0.417 RESID 70 (V): C 173.745 173.745 174.311 -0.566 RESID 70 (V): CA 62.587 62.587 59.961 2.626 RESID 70 (V): CB 34.259 34.259 34.899 -0.640 RESID 70 (V): H 9.547 9.547 8.683 0.864 RESID 71 (A): N 129.558 129.558 123.243 6.315 RESID 71 (A): HA 4.967 4.967 4.867 0.100 RESID 71 (A): C 176.223 176.223 175.737 0.486 RESID 71 (A): CA 50.761 50.761 51.719 -0.958 RESID 71 (A): CB 21.705 21.705 19.863 1.842 RESID 71 (A): H 8.255 8.255 8.678 -0.423 RESID 72 (D): N 111.587 111.587 120.173 -8.586 RESID 72 (D): HA 4.074 4.074 4.881 -0.807 RESID 72 (D): C 177.047 177.047 176.874 0.173 RESID 72 (D): CA 56.238 56.238 52.950 3.288 RESID 72 (D): CB 40.919 40.919 42.843 -1.924 RESID 72 (D): H 7.976 7.976 8.089 -0.113 RESID 73 (S): N 121.884 121.884 116.608 5.276 RESID 73 (S): HA 4.703 4.703 3.809 0.894 RESID 73 (S): C 174.737 174.737 175.631 -0.894 RESID 73 (S): CA 63.512 63.512 60.475 3.037 RESID 73 (S): CB 29.925 29.925 62.429 -32.505 RESID 73 (S): H 9.236 9.236 8.379 0.857 RESID 74 (D): N 120.812 120.812 121.147 -0.335 RESID 74 (D): HA 4.228 4.228 4.549 -0.321 RESID 74 (D): C 178.633 178.633 178.298 0.335 RESID 74 (D): CA 57.903 57.903 56.666 1.236 RESID 74 (D): CB 40.768 40.768 40.640 0.128 RESID 74 (D): H 8.115 8.115 8.410 -0.295 RESID 75 (V): N 122.478 122.478 116.505 5.973 RESID 75 (V): HA 3.542 3.542 3.965 -0.423 RESID 75 (V): C 179.590 179.590 177.588 2.002 RESID 75 (V): CA 65.454 65.454 65.183 0.271 RESID 75 (V): CB 29.243 29.243 31.570 -2.327 RESID 75 (V): H 7.368 7.368 7.212 0.156 RESID 76 (I): N 118.682 118.682 116.344 2.338 RESID 76 (I): HA 3.090 3.090 3.863 -0.773 RESID 76 (I): C 177.629 177.629 176.330 1.299 RESID 76 (I): CA 65.986 65.986 64.115 1.871 RESID 76 (I): CB 38.893 38.893 37.047 1.846 RESID 76 (I): H 8.717 8.717 7.609 1.108 RESID 77 (V): N 112.358 112.358 120.747 -8.389 RESID 77 (V): HA 3.644 3.644 4.088 -0.444 RESID 77 (V): C 178.463 178.463 177.898 0.565 RESID 77 (V): CA 66.791 66.791 64.171 2.620 RESID 77 (V): CB 30.486 30.486 32.801 -2.315 RESID 77 (V): H 7.923 7.923 7.541 0.382 RESID 78 (G): N 108.147 108.147 108.764 -0.617 RESID 78 (G): C 176.557 176.557 175.960 0.597 RESID 78 (G): CA 46.996 46.996 47.596 -0.600 RESID 78 (G): H 7.373 7.373 8.198 -0.825 RESID 79 (I): N 124.258 124.258 122.770 1.488 RESID 79 (I): HA 3.789 3.789 3.888 -0.099 RESID 79 (I): C 178.569 178.569 177.393 1.176 RESID 79 (I): CA 64.946 64.946 63.804 1.142 RESID 79 (I): H 7.900 7.900 7.711 0.189 RESID 80 (L): N 117.638 117.638 121.626 -3.988 RESID 80 (L): HA 3.721 3.721 3.889 -0.168 RESID 80 (L): C 178.708 178.708 178.778 -0.070 RESID 80 (L): CA 57.887 57.887 58.532 -0.645 RESID 80 (L): CB 41.708 41.708 41.215 0.493 RESID 80 (L): H 8.332 8.332 7.393 0.939 RESID 81 (E): N 117.844 117.844 117.925 -0.081 RESID 81 (E): HA 3.630 3.630 3.976 -0.346 RESID 81 (E): C 177.263 177.263 179.686 -2.423 RESID 81 (E): CA 58.441 58.441 59.580 -1.139 RESID 81 (E): CB 29.607 29.607 29.244 0.363 RESID 81 (E): H 7.444 7.444 8.272 -0.828 RESID 82 (E): N 117.032 117.032 118.333 -1.301 RESID 82 (E): HA 3.860 3.860 4.145 -0.285 RESID 82 (E): C 178.850 178.850 178.058 0.792 RESID 82 (E): CA 58.686 58.686 58.566 0.120 RESID 82 (E): CB 29.866 29.866 29.417 0.449 RESID 82 (E): H 7.352 7.352 7.737 -0.385 RESID 83 (K): N 115.040 115.040 115.301 -0.261 RESID 83 (K): HA 4.012 4.012 4.411 -0.399 RESID 83 (K): C 176.701 176.701 175.897 0.804 RESID 83 (K): CA 57.068 57.068 55.365 1.703 RESID 83 (K): CB 33.157 33.157 33.077 0.080 RESID 83 (K): H 8.178 8.178 7.556 0.622 RESID 84 (N): N 115.812 115.812 121.175 -5.363 RESID 84 (N): HA 5.094 5.094 4.861 0.233 RESID 84 (N): CA 50.993 50.993 52.233 -1.240 RESID 84 (N): H 7.568 7.568 7.500 0.068 RESID 85 (P): HA 4.522 4.522 4.295 0.227 RESID 88 (P): HA 4.404 4.404 4.507 -0.103 RESID 88 (P): C 177.373 177.373 176.205 1.168 RESID 88 (P): CA 63.203 63.203 62.637 0.566 RESID 88 (P): CB 32.108 32.108 33.097 -0.989 RESID 89 (L): N 122.635 122.635 121.170 1.465 RESID 89 (L): HA 4.527 4.527 4.727 -0.200 RESID 89 (L): C 175.965 175.965 176.443 -0.478 RESID 89 (L): CA 53.265 53.265 53.926 -0.661 RESID 89 (L): CB 44.294 44.294 42.042 2.252 RESID 89 (L): H 9.718 9.718 9.061 0.657 RESID 90 (A): N 122.752 122.752 122.787 -0.035 RESID 90 (A): HA 4.026 4.026 4.507 -0.481 RESID 90 (A): C 177.874 177.874 176.967 0.907 RESID 90 (A): CA 53.715 53.715 52.085 1.630 RESID 90 (A): CB 18.560 18.560 17.044 1.516 RESID 90 (A): H 7.170 7.170 8.255 -1.085 RESID 91 (T): N 122.865 122.865 117.216 5.649 RESID 91 (T): HA 4.369 4.369 4.619 -0.250 RESID 91 (T): CA 61.192 61.192 58.757 2.435 RESID 91 (T): H 8.714 8.714 7.639 1.075 RESID 92 (P): HA 5.148 5.148 4.800 0.348 RESID 93 (P): HA 4.065 4.065 4.336 -0.271 RESID 93 (P): C 178.504 178.504 177.895 0.609 RESID 93 (P): CA 65.229 65.229 62.636 2.593 RESID 93 (P): CB 31.823 31.823 31.894 -0.071 RESID 94 (E): N 117.719 117.719 118.294 -0.575 RESID 94 (E): HA 3.924 3.924 3.933 -0.009 RESID 94 (E): C 177.340 177.340 179.006 -1.666 RESID 94 (E): CA 58.483 58.483 58.984 -0.501 RESID 94 (E): CB 27.860 27.860 28.953 -1.093 RESID 94 (E): H 9.612 9.612 8.246 1.365 RESID 95 (F): N 117.543 117.543 117.432 0.111 RESID 95 (F): HA 4.948 4.948 4.236 0.712 RESID 95 (F): C 175.509 175.509 177.823 -2.314 RESID 95 (F): CA 54.683 54.683 59.795 -5.112 RESID 95 (F): CB 40.003 40.003 37.783 2.220 RESID 95 (F): H 7.890 7.890 7.355 0.535 RESID 96 (A): N 119.931 119.931 120.989 -1.058 RESID 96 (A): HA 3.799 3.799 4.235 -0.436 RESID 96 (A): C 178.386 178.386 179.572 -1.186 RESID 96 (A): CA 55.419 55.419 54.921 0.498 RESID 96 (A): CB 18.822 18.822 18.335 0.487 RESID 96 (A): H 7.194 7.194 7.794 -0.600 RESID 97 (S): N 109.667 109.667 115.130 -5.463 RESID 97 (S): HA 4.510 4.510 4.241 0.269 RESID 97 (S): C 175.082 175.082 176.112 -1.030 RESID 97 (S): CA 57.679 57.679 61.273 -3.594 RESID 97 (S): CB 63.729 63.729 62.582 1.147 RESID 97 (S): H 8.379 8.379 7.757 0.622 RESID 98 (V): N 126.440 126.440 121.430 5.010 RESID 98 (V): HA 3.441 3.441 3.839 -0.398 RESID 98 (V): C 176.681 176.681 177.994 -1.313 RESID 98 (V): CA 64.899 64.899 65.567 -0.668 RESID 98 (V): CB 30.148 30.148 31.700 -1.552 RESID 98 (V): H 7.190 7.190 7.434 -0.244 RESID 99 (G): N 113.063 113.063 107.211 5.852 RESID 99 (G): C 177.175 177.175 176.020 1.155 RESID 99 (G): CA 45.430 45.430 47.584 -2.154 RESID 99 (G): H 8.628 8.628 8.061 0.567 RESID 100 (S): N 116.309 116.309 116.048 0.261 RESID 100 (S): HA 3.964 3.964 4.416 -0.452 RESID 100 (S): C 176.123 176.123 175.845 0.278 RESID 100 (S): CA 61.835 61.835 60.822 1.013 RESID 100 (S): CB 63.268 63.268 62.876 0.392 RESID 100 (S): H 7.899 7.899 8.236 -0.337 RESID 101 (K): N 119.823 119.823 121.516 -1.693 RESID 101 (K): HA 4.489 4.489 4.260 0.229 RESID 101 (K): C 178.306 178.306 177.927 0.379 RESID 101 (K): CA 55.992 55.992 58.902 -2.910 RESID 101 (K): CB 31.858 31.858 32.852 -0.994 RESID 101 (K): H 9.026 9.026 7.572 1.454 RESID 102 (I): N 123.208 123.208 120.776 2.432 RESID 102 (I): HA 4.196 4.196 3.858 0.338 RESID 102 (I): C 176.462 176.462 177.439 -0.977 RESID 102 (I): CA 66.851 66.851 64.670 2.181 RESID 102 (I): H 7.902 7.902 7.361 0.541 RESID 103 (F): N 119.708 119.708 120.450 -0.742 RESID 103 (F): CA 63.818 63.818 63.405 0.413 RESID 103 (F): H 9.664 9.664 7.990 1.674 RESID 104 (P): HA 3.815 3.815 4.384 -0.569 RESID 104 (P): C 179.640 179.640 178.530 1.110 RESID 104 (P): CA 65.727 65.727 65.358 0.369 RESID 104 (P): CB 30.011 30.011 31.121 -1.110 RESID 105 (S): N 113.094 113.094 116.479 -3.385 RESID 105 (S): HA 4.097 4.097 4.268 -0.171 RESID 105 (S): C 176.990 176.990 176.483 0.507 RESID 105 (S): CA 62.385 62.385 62.091 0.294 RESID 105 (S): H 7.191 7.191 7.582 -0.391 RESID 106 (F): N 128.207 128.207 119.176 9.031 RESID 106 (F): HA 4.336 4.336 4.540 -0.204 RESID 106 (F): C 174.640 174.640 176.878 -2.238 RESID 106 (F): CA 59.637 59.637 58.873 0.764 RESID 106 (F): CB 36.845 36.845 37.975 -1.130 RESID 106 (F): H 8.767 8.767 7.520 1.247 RESID 107 (V): N 122.668 122.668 121.096 1.572 RESID 107 (V): HA 1.926 1.926 3.675 -1.749 RESID 107 (V): C 177.013 177.013 177.147 -0.134 RESID 107 (V): CA 66.785 66.785 65.692 1.094 RESID 107 (V): CB 31.227 31.227 31.414 -0.187 RESID 107 (V): H 7.656 7.656 7.328 0.328 RESID 108 (K): N 115.475 115.475 121.076 -5.601 RESID 108 (K): HA 3.670 3.670 4.053 -0.383 RESID 108 (K): C 179.042 179.042 178.696 0.346 RESID 108 (K): CA 59.396 59.396 59.801 -0.405 RESID 108 (K): CB 32.539 32.539 32.264 0.275 RESID 108 (K): H 7.124 7.124 7.557 -0.433 RESID 109 (F): N 118.134 118.134 119.037 -0.903 RESID 109 (F): HA 4.685 4.685 4.345 0.340 RESID 109 (F): C 177.169 177.169 177.331 -0.162 RESID 109 (F): CA 57.809 57.809 60.780 -2.971 RESID 109 (F): CB 39.427 39.427 39.020 0.406 RESID 109 (F): H 7.239 7.239 7.770 -0.531 RESID 110 (L): N 121.378 121.378 120.704 0.674 RESID 110 (L): HA 2.948 2.948 4.107 -1.159 RESID 110 (L): C 176.756 176.756 178.300 -1.544 RESID 110 (L): CA 57.958 57.958 57.387 0.571 RESID 110 (L): CB 40.379 40.379 42.151 -1.772 RESID 110 (L): H 8.673 8.673 8.191 0.482 RESID 111 (K): N 111.191 111.191 117.925 -6.734 RESID 111 (K): HA 3.684 3.684 4.086 -0.402 RESID 111 (K): C 175.985 175.985 177.276 -1.291 RESID 111 (K): CA 57.117 57.117 57.526 -0.409 RESID 111 (K): CB 33.039 33.039 32.931 0.108 RESID 111 (K): H 7.099 7.099 7.853 -0.754 RESID 112 (S): N 114.765 114.765 115.573 -0.808 RESID 112 (S): HA 4.018 4.018 4.348 -0.330 RESID 112 (S): C 176.588 176.588 174.219 2.369 RESID 112 (S): CA 58.864 58.864 59.449 -0.585 RESID 112 (S): CB 62.564 62.564 63.659 -1.095 RESID 112 (S): H 6.943 6.943 7.602 -0.659 RESID 113 (K): N 128.239 128.239 124.544 3.695 RESID 113 (K): HA 4.578 4.578 4.566 0.012 RESID 113 (K): C 175.235 175.235 175.550 -0.315 RESID 113 (K): CA 54.420 54.420 55.530 -1.110 RESID 113 (K): CB 32.703 32.703 32.636 0.067 RESID 113 (K): H 8.918 8.918 8.432 0.486 RESID 114 (D): N 120.988 120.988 122.467 -1.479 RESID 114 (D): HA 5.075 5.075 4.861 0.214 RESID 114 (D): CA 50.164 50.164 52.628 -2.464 RESID 114 (D): H 7.975 7.975 7.762 0.213 RESID 115 (P): HA 4.462 4.462 4.421 0.041 RESID 115 (P): C 177.103 177.103 176.015 1.088 RESID 115 (P): CA 63.487 63.487 63.481 0.006 RESID 115 (P): CB 32.451 32.451 31.595 0.856 RESID 116 (N): N 115.697 115.697 121.299 -5.602 RESID 116 (N): HA 4.930 4.930 4.904 0.026 RESID 116 (N): C 175.666 175.666 174.970 0.696 RESID 116 (N): CA 52.966 52.966 51.890 1.076 RESID 116 (N): CB 39.101 39.101 38.917 0.184 RESID 116 (N): H 8.319 8.319 8.421 -0.102 RESID 117 (D): N 118.852 118.852 121.113 -2.261 RESID 117 (D): HA 4.291 4.291 4.506 -0.215 RESID 117 (D): CA 54.398 54.398 57.237 -2.839 RESID 117 (D): H 7.623 7.623 8.475 -0.852 RESID 118 (G): N 108.732 108.732 106.379 2.353 RESID 118 (G): C 176.672 176.672 175.773 0.899 RESID 118 (G): CA 45.699 45.699 47.258 -1.558 RESID 118 (G): H 8.589 8.589 8.799 -0.210 RESID 119 (T): N 116.328 116.328 115.113 1.215 RESID 119 (T): HA 3.826 3.826 3.915 -0.089 RESID 119 (T): C 179.237 179.237 176.010 3.227 RESID 119 (T): CA 65.725 65.725 65.247 0.478 RESID 119 (T): CB 69.060 69.060 68.678 0.382 RESID 119 (T): H 8.827 8.827 7.787 1.040 RESID 120 (E): N 127.137 127.137 122.327 4.810 RESID 120 (E): HA 2.222 2.222 2.771 -0.549 RESID 120 (E): C 177.416 177.416 178.220 -0.804 RESID 120 (E): CA 59.576 59.576 58.821 0.755 RESID 120 (E): H 8.719 8.719 7.846 0.873 RESID 121 (Q): N 117.420 117.420 117.725 -0.305 RESID 121 (Q): HA 4.233 4.233 4.101 0.132 RESID 121 (Q): C 178.081 178.081 178.295 -0.214 RESID 121 (Q): CA 59.728 59.728 57.722 2.006 RESID 121 (Q): CB 27.025 27.025 28.556 -1.532 RESID 121 (Q): H 7.778 7.778 7.727 0.051 RESID 122 (A): N 121.070 121.070 123.748 -2.678 RESID 122 (A): HA 4.063 4.063 4.103 -0.040 RESID 122 (A): C 180.410 180.410 179.067 1.343 RESID 122 (A): CA 55.013 55.013 55.096 -0.083 RESID 122 (A): CB 18.039 18.039 18.062 -0.024 RESID 122 (A): H 7.773 7.773 7.731 0.042 RESID 123 (L): N 118.605 118.605 119.266 -0.661 RESID 123 (L): HA 4.067 4.067 3.931 0.136 RESID 123 (L): C 178.651 178.651 178.799 -0.148 RESID 123 (L): CA 57.624 57.624 57.440 0.184 RESID 123 (L): CB 40.392 40.392 41.230 -0.838 RESID 123 (L): H 7.185 7.185 7.395 -0.210 RESID 124 (L): N 120.280 120.280 120.398 -0.118 RESID 124 (L): HA 3.960 3.960 4.033 -0.073 RESID 124 (L): C 179.228 179.228 178.801 0.427 RESID 124 (L): CA 58.625 58.625 58.451 0.174 RESID 124 (L): CB 41.753 41.753 41.727 0.026 RESID 124 (L): H 8.513 8.513 7.624 0.889 RESID 125 (E): N 118.247 118.247 118.404 -0.157 RESID 125 (E): HA 3.941 3.941 4.026 -0.085 RESID 125 (E): C 176.250 176.250 179.089 -2.839 RESID 125 (E): CA 59.513 59.513 59.225 0.288 RESID 125 (E): CB 32.896 32.896 29.245 3.651 RESID 125 (E): H 8.398 8.398 7.867 0.531 RESID 126 (E): N 118.526 118.526 118.815 -0.289 RESID 126 (E): HA 4.661 4.661 4.128 0.533 RESID 126 (E): C 180.722 180.722 179.278 1.444 RESID 126 (E): CA 58.824 58.824 58.995 -0.171 RESID 126 (E): CB 29.540 29.540 29.737 -0.197 RESID 126 (E): H 7.480 7.480 8.181 -0.701 RESID 127 (L): N 121.843 121.843 119.319 2.524 RESID 127 (L): HA 3.979 3.979 4.204 -0.225 RESID 127 (L): C 178.723 178.723 178.635 0.088 RESID 127 (L): CA 58.141 58.141 56.765 1.376 RESID 127 (L): CB 42.060 42.060 41.753 0.307 RESID 127 (L): H 8.580 8.580 8.262 0.318 RESID 128 (K): N 121.130 121.130 120.672 0.458 RESID 128 (K): HA 3.805 3.805 3.949 -0.144 RESID 128 (K): C 179.386 179.386 178.409 0.977 RESID 128 (K): CA 59.767 59.767 59.901 -0.135 RESID 128 (K): CB 32.086 32.086 32.185 -0.099 RESID 128 (K): H 9.034 9.034 7.849 1.185 RESID 129 (A): N 123.054 123.054 121.643 1.411 RESID 129 (A): HA 4.168 4.168 4.231 -0.063 RESID 129 (A): C 181.182 181.182 179.816 1.366 RESID 129 (A): CA 54.822 54.822 55.098 -0.276 RESID 129 (A): CB 17.462 17.462 18.188 -0.726 RESID 129 (A): H 7.878 7.878 7.586 0.292 RESID 130 (L): N 121.009 121.009 118.634 2.375 RESID 130 (L): HA 3.984 3.984 4.180 -0.196 RESID 130 (L): C 177.426 177.426 178.614 -1.188 RESID 130 (L): CA 57.653 57.653 57.818 -0.165 RESID 130 (L): CB 40.935 40.935 42.172 -1.236 RESID 130 (L): H 7.564 7.564 7.881 -0.317 RESID 131 (D): N 120.652 120.652 119.611 1.041 RESID 131 (D): HA 4.144 4.144 4.599 -0.455 RESID 131 (D): C 177.697 177.697 178.529 -0.832 RESID 131 (D): CA 59.192 59.192 57.878 1.314 RESID 131 (D): CB 44.040 44.040 40.754 3.286 RESID 131 (D): H 8.426 8.426 8.309 0.117 RESID 132 (G): N 102.718 102.718 106.981 -4.263 RESID 132 (G): C 176.694 176.694 176.293 0.401 RESID 132 (G): CA 46.864 46.864 47.292 -0.428 RESID 132 (G): H 8.349 8.349 8.070 0.279 RESID 133 (H): N 122.295 122.295 119.798 2.497 RESID 133 (H): HA 4.125 4.125 4.410 -0.285 RESID 133 (H): C 177.935 177.935 176.881 1.054 RESID 133 (H): CA 60.850 60.850 60.171 0.679 RESID 133 (H): CB 31.196 31.196 29.961 1.235 RESID 133 (H): H 7.856 7.856 7.654 0.202 RESID 134 (L): N 119.514 119.514 119.372 0.142 RESID 134 (L): HA 4.213 4.213 4.130 0.083 RESID 134 (L): C 178.328 178.328 177.985 0.343 RESID 134 (L): CA 56.394 56.394 56.952 -0.558 RESID 134 (L): CB 43.012 43.012 41.347 1.665 RESID 134 (L): H 8.257 8.257 7.753 0.504 RESID 135 (K): N 119.999 119.999 118.510 1.489 RESID 135 (K): HA 2.763 2.763 4.081 -1.318 RESID 135 (K): C 176.746 176.746 178.432 -1.686 RESID 135 (K): CA 59.281 59.281 58.986 0.294 RESID 135 (K): CB 32.223 32.223 32.306 -0.083 RESID 135 (K): H 7.679 7.679 7.664 0.015 RESID 136 (V): N 112.493 112.493 113.108 -0.615 RESID 136 (V): HA 3.730 3.730 3.909 -0.179 RESID 136 (V): C 176.418 176.418 176.728 -0.310 RESID 136 (V): CA 62.940 62.940 64.074 -1.134 RESID 136 (V): CB 33.427 33.427 31.744 1.683 RESID 136 (V): H 6.428 6.428 7.627 -1.199 RESID 137 (H): N 117.159 117.159 118.148 -0.989 RESID 137 (H): HA 4.490 4.490 4.757 -0.267 RESID 137 (H): C 172.863 172.863 175.956 -3.093 RESID 137 (H): CA 55.224 55.224 57.082 -1.858 RESID 137 (H): CB 29.640 29.640 32.580 -2.940 RESID 137 (H): H 8.040 8.040 8.050 -0.010 RESID 138 (G): N 104.231 104.231 108.638 -4.407 RESID 138 (G): CA 44.931 44.931 44.943 -0.012 RESID 138 (G): H 7.314 7.314 8.471 -1.157 RESID 139 (P): HA 4.655 4.655 4.325 0.330 RESID 139 (P): C 175.688 175.688 176.614 -0.926 RESID 139 (P): CA 64.247 64.247 62.168 2.079 RESID 139 (P): CB 34.522 34.522 32.213 2.309 RESID 140 (F): N 117.517 117.517 116.272 1.245 RESID 140 (F): HA 5.063 5.063 4.447 0.616 RESID 140 (F): C 176.165 176.165 177.882 -1.717 RESID 140 (F): CA 56.863 56.863 58.905 -2.042 RESID 140 (F): CB 38.670 38.670 39.195 -0.525 RESID 140 (F): H 8.326 8.326 7.905 0.421 RESID 141 (I): N 119.485 119.485 121.410 -1.925 RESID 141 (I): HA 5.563 5.563 3.697 1.866 RESID 141 (I): C 176.113 176.113 176.708 -0.595 RESID 141 (I): CA 66.078 66.078 64.551 1.527 RESID 141 (I): CB 35.729 35.729 38.009 -2.280 RESID 141 (I): H 9.250 9.250 8.624 0.626 RESID 142 (A): N 117.432 117.432 118.925 -1.493 RESID 142 (A): HA 4.269 4.269 2.274 1.995 RESID 142 (A): C 177.145 177.145 177.381 -0.236 RESID 142 (A): CA 49.064 49.064 51.369 -2.305 RESID 142 (A): CB 19.320 19.320 18.592 0.728 RESID 142 (A): H 9.176 9.176 7.607 1.569 RESID 143 (G): N 111.518 111.518 105.489 6.029 RESID 143 (G): C 173.768 173.768 174.435 -0.667 RESID 143 (G): CA 45.621 45.621 45.440 0.181 RESID 143 (G): H 7.535 7.535 8.122 -0.587 RESID 144 (E): N 121.721 121.721 118.814 2.907 RESID 144 (E): HA 3.996 3.996 4.466 -0.470 RESID 144 (E): C 176.140 176.140 175.716 0.424 RESID 144 (E): CA 58.355 58.355 56.750 1.605 RESID 144 (E): CB 30.601 30.601 32.743 -2.142 RESID 144 (E): H 8.597 8.597 8.506 0.091 RESID 145 (K): N 116.857 116.857 117.158 -0.301 RESID 145 (K): HA 4.564 4.564 4.761 -0.197 RESID 145 (K): C 174.738 174.738 174.653 0.085 RESID 145 (K): CA 53.925 53.925 54.803 -0.878 RESID 145 (K): CB 34.238 34.238 34.812 -0.574 RESID 145 (K): H 7.804 7.804 7.872 -0.068 RESID 146 (I): N 124.311 124.311 122.358 1.953 RESID 146 (I): HA 3.373 3.373 3.916 -0.543 RESID 146 (I): C 173.792 173.792 175.512 -1.720 RESID 146 (I): CA 60.869 60.869 62.325 -1.456 RESID 146 (I): CB 38.255 38.255 37.114 1.141 RESID 146 (I): H 7.642 7.642 8.587 -0.945 RESID 147 (T): N 115.527 115.527 120.704 -5.177 RESID 147 (T): HA 4.527 4.527 4.622 -0.095 RESID 147 (T): C 174.412 174.412 174.607 -0.195 RESID 147 (T): CA 60.360 60.360 60.037 0.323 RESID 147 (T): H 9.269 9.269 7.883 1.386 RESID 148 (A): N 122.973 122.973 124.770 -1.797 RESID 148 (A): HA 5.150 5.150 4.060 1.090 RESID 148 (A): C 178.112 178.112 179.072 -0.960 RESID 148 (A): CA 55.486 55.486 55.524 -0.038 RESID 148 (A): CB 18.679 18.679 18.497 0.182 RESID 148 (A): H 9.437 9.437 8.489 0.948 RESID 149 (V): N 118.259 118.259 117.818 0.441 RESID 149 (V): HA 4.539 4.539 3.595 0.944 RESID 149 (V): C 176.894 176.894 177.781 -0.887 RESID 149 (V): CA 65.622 65.622 66.487 -0.865 RESID 149 (V): CB 31.234 31.234 31.671 -0.437 RESID 149 (V): H 8.323 8.323 8.198 0.125 RESID 150 (D): N 120.174 120.174 120.792 -0.618 RESID 150 (D): HA 4.679 4.679 4.639 0.040 RESID 150 (D): C 177.676 177.676 179.006 -1.330 RESID 150 (D): CA 57.495 57.495 58.074 -0.579 RESID 150 (D): H 7.439 7.439 7.851 -0.412 RESID 151 (L): N 114.948 114.948 118.912 -3.964 RESID 151 (L): HA 4.034 4.034 4.024 0.010 RESID 151 (L): C 176.209 176.209 178.554 -2.345 RESID 151 (L): CA 56.065 56.065 57.568 -1.502 RESID 151 (L): CB 38.974 38.974 41.766 -2.792 RESID 151 (L): H 7.155 7.155 7.747 -0.592 RESID 152 (S): N 108.625 108.625 114.047 -5.422 RESID 152 (S): HA 4.075 4.075 4.453 -0.378 RESID 152 (S): C 177.938 177.938 176.368 1.570 RESID 152 (S): CA 59.097 59.097 61.986 -2.889 RESID 152 (S): CB 63.736 63.736 63.665 0.071 RESID 152 (S): H 7.483 7.483 7.719 -0.236 RESID 153 (L): N 119.508 119.508 122.847 -3.339 RESID 153 (L): HA 3.650 3.650 4.740 -1.090 RESID 153 (L): C 179.297 179.297 177.401 1.896 RESID 153 (L): CA 57.196 57.196 56.644 0.552 RESID 153 (L): CB 42.440 42.440 42.047 0.392 RESID 153 (L): H 8.230 8.230 7.932 0.298 RESID 154 (A): N 120.719 120.719 122.643 -1.924 RESID 154 (A): HA 4.195 4.195 4.451 -0.256 RESID 154 (A): CA 57.740 57.740 57.322 0.418 RESID 154 (A): H 8.794 8.794 8.525 0.269 RESID 155 (P): HA 4.404 4.404 4.656 -0.252 RESID 155 (P): C 178.910 178.910 178.431 0.479 RESID 155 (P): CA 66.174 66.174 65.133 1.040 RESID 155 (P): CB 33.708 33.708 31.377 2.331 RESID 156 (K): N 113.941 113.941 119.373 -5.432 RESID 156 (K): HA 3.796 3.796 4.098 -0.302 RESID 156 (K): C 178.308 178.308 178.807 -0.499 RESID 156 (K): CA 60.006 60.006 58.087 1.919 RESID 156 (K): CB 33.227 33.227 31.495 1.732 RESID 156 (K): H 6.614 6.614 7.629 -1.015 RESID 157 (L): N 118.447 118.447 120.633 -2.186 RESID 157 (L): HA 4.158 4.158 3.675 0.483 RESID 157 (L): C 177.812 177.812 178.612 -0.800 RESID 157 (L): CA 57.313 57.313 57.826 -0.513 RESID 157 (L): CB 41.238 41.238 41.673 -0.435 RESID 157 (L): H 8.666 8.666 7.875 0.791 RESID 158 (Y): N 120.992 120.992 120.451 0.541 RESID 158 (Y): HA 4.526 4.526 4.006 0.520 RESID 158 (Y): C 176.573 176.573 177.893 -1.320 RESID 158 (Y): CA 60.699 60.699 62.228 -1.529 RESID 158 (Y): CB 38.360 38.360 38.497 -0.137 RESID 158 (Y): H 8.222 8.222 8.013 0.209 RESID 159 (H): N 117.511 117.511 117.293 0.218 RESID 159 (H): HA 4.961 4.961 4.347 0.614 RESID 159 (H): C 176.233 176.233 177.666 -1.433 RESID 159 (H): CA 62.362 62.362 58.435 3.927 RESID 159 (H): CB 33.064 33.064 30.236 2.828 RESID 159 (H): H 7.894 7.894 8.016 -0.122 RESID 160 (L): N 118.595 118.595 121.476 -2.881 RESID 160 (L): HA 3.924 3.924 3.934 -0.010 RESID 160 (L): C 181.631 181.631 178.060 3.571 RESID 160 (L): CA 58.364 58.364 58.327 0.037 RESID 160 (L): CB 42.742 42.742 41.458 1.284 RESID 160 (L): H 7.473 7.473 8.369 -0.896 RESID 161 (E): N 118.293 118.293 118.325 -0.032 RESID 161 (E): HA 3.939 3.939 3.952 -0.013 RESID 161 (E): C 180.563 180.563 179.396 1.167 RESID 161 (E): CA 59.923 59.923 59.923 0.000 RESID 161 (E): CB 29.495 29.495 29.539 -0.044 RESID 161 (E): H 8.316 8.316 7.890 0.426 RESID 162 (V): N 119.129 119.129 115.476 3.653 RESID 162 (V): HA 3.513 3.513 3.915 -0.402 RESID 162 (V): C 179.398 179.398 177.580 1.818 RESID 162 (V): CA 65.808 65.808 65.767 0.041 RESID 162 (V): CB 32.958 32.958 31.511 1.447 RESID 162 (V): H 8.397 8.397 7.393 1.004 RESID 163 (A): N 120.742 120.742 123.973 -3.231 RESID 163 (A): HA 4.206 4.206 4.204 0.002 RESID 163 (A): C 180.515 180.515 179.437 1.078 RESID 163 (A): CA 55.827 55.827 54.881 0.946 RESID 163 (A): CB 17.682 17.682 18.934 -1.252 RESID 163 (A): H 9.277 9.277 7.556 1.721 RESID 164 (L): N 115.458 115.458 119.596 -4.138 RESID 164 (L): HA 4.109 4.109 4.251 -0.142 RESID 164 (L): C 181.204 181.204 179.209 1.995 RESID 164 (L): CA 58.640 58.640 57.746 0.894 RESID 164 (L): CB 39.383 39.383 41.873 -2.490 RESID 164 (L): H 8.525 8.525 8.662 -0.137 RESID 165 (G): N 107.554 107.554 106.046 1.508 RESID 165 (G): C 174.685 174.685 175.306 -0.621 RESID 165 (G): CA 47.944 47.944 47.186 0.758 RESID 165 (G): H 7.708 7.708 7.979 -0.271 RESID 166 (H): N 117.417 117.417 120.341 -2.924 RESID 166 (H): C 176.322 176.322 176.762 -0.440 RESID 166 (H): CA 59.279 59.279 58.580 0.699 RESID 166 (H): CB 30.116 30.116 30.253 -0.137 RESID 166 (H): H 7.736 7.736 7.544 0.192 RESID 167 (F): N 112.250 112.250 119.879 -7.629 RESID 167 (F): HA 4.102 4.102 4.493 -0.391 RESID 167 (F): C 176.903 176.903 175.773 1.130 RESID 167 (F): CA 61.180 61.180 60.193 0.987 RESID 167 (F): CB 38.985 38.985 40.453 -1.468 RESID 167 (F): H 8.760 8.760 8.445 0.315 RESID 168 (K): N 113.086 113.086 118.599 -5.513 RESID 168 (K): HA 4.519 4.519 4.193 0.326 RESID 168 (K): C 174.898 174.898 175.212 -0.314 RESID 168 (K): CA 54.591 54.591 55.346 -0.755 RESID 168 (K): CB 33.979 33.979 32.341 1.638 RESID 168 (K): H 7.000 7.000 7.695 -0.695 RESID 169 (N): N 117.959 117.959 120.891 -2.932 RESID 169 (N): HA 4.655 4.655 4.758 -0.103 RESID 169 (N): C 173.795 173.795 174.171 -0.376 RESID 169 (N): CA 54.057 54.057 54.372 -0.315 RESID 169 (N): CB 37.434 37.434 38.781 -1.347 RESID 169 (N): H 7.102 7.102 8.366 -1.264 RESID 170 (W): N 121.790 121.790 129.701 -7.911 RESID 170 (W): HA 5.407 5.407 4.935 0.472 RESID 170 (W): CA 56.113 56.113 54.113 2.000 RESID 170 (W): H 7.586 7.586 8.377 -0.791 RESID 171 (P): HA 4.836 4.836 4.330 0.506 RESID 172 (I): N 119.720 119.720 121.531 -1.811 RESID 172 (I): HA 4.198 4.198 3.698 0.500 RESID 172 (I): H 7.789 7.789 8.212 -0.423 RESID 173 (P): HA 4.047 4.047 4.398 -0.351 RESID 173 (P): C 176.498 176.498 177.046 -0.548 RESID 173 (P): CA 63.599 63.599 61.957 1.642 RESID 173 (P): CB 32.556 32.556 32.457 0.099 RESID 174 (D): N 119.281 119.281 119.623 -0.342 RESID 174 (D): HA 3.941 3.941 4.362 -0.421 RESID 174 (D): C 175.920 175.920 177.306 -1.386 RESID 174 (D): CA 55.465 55.465 55.876 -0.411 RESID 174 (D): CB 40.391 40.391 39.876 0.515 RESID 174 (D): H 7.762 7.762 8.663 -0.901 RESID 175 (N): N 112.280 112.280 118.117 -5.837 RESID 175 (N): HA 4.434 4.434 4.550 -0.116 RESID 175 (N): C 176.651 176.651 176.220 0.431 RESID 175 (N): CA 53.285 53.285 55.369 -2.084 RESID 175 (N): CB 36.894 36.894 38.710 -1.816 RESID 175 (N): H 7.679 7.679 8.289 -0.610 RESID 176 (L): N 125.607 125.607 121.009 4.598 RESID 176 (L): HA 4.540 4.540 4.772 -0.232 RESID 176 (L): C 176.867 176.867 176.315 0.552 RESID 176 (L): CA 52.495 52.495 53.702 -1.207 RESID 176 (L): CB 38.112 38.112 39.707 -1.595 RESID 176 (L): H 7.607 7.607 7.845 -0.238 RESID 177 (T): N 110.739 110.739 117.935 -7.196 RESID 177 (T): HA 3.445 3.445 3.950 -0.505 RESID 177 (T): C 176.685 176.685 176.051 0.634 RESID 177 (T): CA 65.191 65.191 66.438 -1.247 RESID 177 (T): CB 68.505 68.505 68.727 -0.222 RESID 177 (T): H 7.488 7.488 7.912 -0.424 RESID 178 (H): N 122.244 122.244 122.083 0.161 RESID 178 (H): HA 4.171 4.171 4.193 -0.022 RESID 178 (H): C 178.859 178.859 176.960 1.899 RESID 178 (H): CA 59.568 59.568 59.201 0.367 RESID 178 (H): CB 28.247 28.247 29.288 -1.040 RESID 178 (H): H 9.053 9.053 8.754 0.299 RESID 179 (V): N 123.441 123.441 118.795 4.646 RESID 179 (V): HA 3.423 3.423 3.298 0.125 RESID 179 (V): C 176.945 176.945 178.078 -1.133 RESID 179 (V): CA 66.972 66.972 65.634 1.338 RESID 179 (V): CB 31.530 31.530 31.482 0.048 RESID 179 (V): H 8.326 8.326 7.348 0.978 RESID 180 (L): N 118.738 118.738 121.376 -2.638 RESID 180 (L): HA 3.832 3.832 3.946 -0.114 RESID 180 (L): C 179.703 179.703 178.187 1.516 RESID 180 (L): CA 58.392 58.392 58.269 0.123 RESID 180 (L): CB 40.831 40.831 41.752 -0.921 RESID 180 (L): H 8.101 8.101 8.183 -0.082 RESID 181 (N): N 118.392 118.392 117.040 1.352 RESID 181 (N): HA 4.211 4.211 4.496 -0.285 RESID 181 (N): C 176.060 176.060 177.931 -1.871 RESID 181 (N): CA 56.132 56.132 55.779 0.353 RESID 181 (N): CB 38.629 38.629 38.517 0.112 RESID 181 (N): H 7.792 7.792 7.860 -0.068 RESID 182 (Y): N 123.053 123.053 123.303 -0.250 RESID 182 (Y): HA 4.108 4.108 4.356 -0.248 RESID 182 (Y): C 176.505 176.505 177.569 -1.064 RESID 182 (Y): CA 60.637 60.637 62.696 -2.059 RESID 182 (Y): CB 40.559 40.559 38.754 1.805 RESID 182 (Y): H 7.791 7.791 8.640 -0.849 RESID 183 (I): N 115.660 115.660 119.157 -3.497 RESID 183 (I): HA 4.360 4.360 3.432 0.928 RESID 183 (I): C 178.560 178.560 177.713 0.847 RESID 183 (I): CA 65.564 65.564 65.689 -0.125 RESID 183 (I): CB 37.001 37.001 37.820 -0.819 RESID 183 (I): H 8.047 8.047 8.023 0.024 RESID 184 (K): N 118.817 118.817 120.234 -1.417 RESID 184 (K): HA 3.193 3.193 3.927 -0.734 RESID 184 (K): C 179.627 179.627 179.280 0.347 RESID 184 (K): CA 59.318 59.318 59.729 -0.411 RESID 184 (K): CB 31.946 31.946 32.383 -0.437 RESID 184 (K): H 7.138 7.138 7.617 -0.479 RESID 185 (L): N 119.945 119.945 119.313 0.632 RESID 185 (L): HA 4.546 4.546 4.108 0.438 RESID 185 (L): C 179.984 179.984 179.772 0.212 RESID 185 (L): CA 57.394 57.394 57.653 -0.259 RESID 185 (L): CB 42.484 42.484 42.382 0.102 RESID 185 (L): H 7.714 7.714 8.074 -0.360 RESID 186 (L): N 119.830 119.830 118.795 1.035 RESID 186 (L): HA 3.676 3.676 4.069 -0.393 RESID 186 (L): C 173.819 173.819 179.288 -5.469 RESID 186 (L): CA 57.337 57.337 56.837 0.500 RESID 186 (L): CB 42.114 42.114 41.481 0.633 RESID 186 (L): H 8.136 8.136 7.886 0.250 RESID 187 (F): N 114.822 114.822 120.564 -5.742 RESID 187 (F): HA 3.792 3.792 4.034 -0.242 RESID 187 (F): C 176.955 176.955 175.666 1.289 RESID 187 (F): CA 55.108 55.108 61.027 -5.919 RESID 187 (F): CB 35.306 35.306 39.325 -4.019 RESID 187 (F): H 8.383 8.383 7.932 0.451 RESID 188 (S): N 110.000 110.000 111.521 -1.521 RESID 188 (S): HA 4.315 4.315 4.552 -0.237 RESID 188 (S): C 174.521 174.521 173.804 0.717 RESID 188 (S): CA 58.577 58.577 57.136 1.441 RESID 188 (S): CB 64.097 64.097 63.094 1.003 RESID 188 (S): H 7.224 7.224 7.697 -0.473 RESID 189 (R): N 122.611 122.611 123.661 -1.050 RESID 189 (R): HA 4.161 4.161 4.314 -0.153 RESID 189 (R): C 174.047 174.047 177.371 -3.324 RESID 189 (R): CA 57.181 57.181 55.864 1.317 RESID 189 (R): CB 31.192 31.192 31.131 0.061 RESID 189 (R): H 7.250 7.250 7.599 -0.349 RESID 190 (E): N 125.134 125.134 126.079 -0.945 RESID 190 (E): HA 3.858 3.858 3.972 -0.114 RESID 190 (E): C 178.013 178.013 178.340 -0.327 RESID 190 (E): CA 59.803 59.803 60.454 -0.651 RESID 190 (E): CB 29.301 29.301 29.414 -0.113 RESID 190 (E): H 9.003 9.003 8.971 0.032 RESID 191 (S): N 112.425 112.425 114.729 -2.304 RESID 191 (S): HA 3.728 3.728 4.081 -0.353 RESID 191 (S): C 175.915 175.915 176.671 -0.756 RESID 191 (S): CA 60.694 60.694 61.902 -1.208 RESID 191 (S): H 8.447 8.447 8.588 -0.141 RESID 192 (F): N 126.030 126.030 121.004 5.026 RESID 192 (F): HA 3.455 3.455 4.259 -0.804 RESID 192 (F): C 176.537 176.537 177.697 -1.160 RESID 192 (F): CA 62.399 62.399 61.160 1.239 RESID 192 (F): CB 40.570 40.570 38.833 1.737 RESID 192 (F): H 6.843 6.843 7.603 -0.760 RESID 193 (K): N 118.657 118.657 119.431 -0.774 RESID 193 (K): HA 3.584 3.584 3.833 -0.249 RESID 193 (K): C 179.194 179.194 177.852 1.342 RESID 193 (K): CA 60.325 60.325 59.404 0.921 RESID 193 (K): CB 32.268 32.268 32.335 -0.067 RESID 193 (K): H 8.176 8.176 8.087 0.089 RESID 194 (K): N 113.957 113.957 114.413 -0.456 RESID 194 (K): HA 3.999 3.999 4.206 -0.207 RESID 194 (K): C 177.508 177.508 178.110 -0.602 RESID 194 (K): CA 58.029 58.029 58.065 -0.036 RESID 194 (K): CB 33.705 33.705 33.167 0.538 RESID 194 (K): H 7.980 7.980 7.620 0.360 RESID 195 (T): N 105.020 105.020 108.865 -3.845 RESID 195 (T): HA 4.135 4.135 4.343 -0.208 RESID 195 (T): C 172.172 172.172 174.846 -2.674 RESID 195 (T): CA 60.781 60.781 61.558 -0.777 RESID 195 (T): CB 70.416 70.416 70.272 0.144 RESID 195 (T): H 6.915 6.915 7.567 -0.652 RESID 196 (R): N 120.967 120.967 121.577 -0.610 RESID 196 (R): HA 3.633 3.633 3.946 -0.313 RESID 196 (R): C 174.829 174.829 175.647 -0.818 RESID 196 (R): CA 54.929 54.929 56.294 -1.365 RESID 196 (R): CB 29.579 29.579 30.427 -0.848 RESID 196 (R): H 6.840 6.840 7.482 -0.642 RESID 197 (A): N 125.988 125.988 125.703 0.285 RESID 197 (A): HA 3.620 3.620 4.424 -0.804 RESID 197 (A): C 176.655 176.655 176.897 -0.242 RESID 197 (A): CA 49.903 49.903 51.468 -1.565 RESID 197 (A): CB 19.320 19.320 20.123 -0.803 RESID 197 (A): H 8.141 8.141 8.261 -0.120 RESID 198 (A): N 125.248 125.248 122.535 2.713 RESID 198 (A): HA 4.036 4.036 4.337 -0.301 RESID 198 (A): C 178.829 178.829 178.735 0.094 RESID 198 (A): CA 52.408 52.408 52.043 0.365 RESID 198 (A): CB 18.181 18.181 19.552 -1.371 RESID 198 (A): H 9.117 9.117 8.286 0.831 RESID 199 (E): N 125.038 125.038 125.164 -0.126 RESID 199 (E): HA 4.177 4.177 3.997 0.180 RESID 199 (E): C 178.385 178.385 178.408 -0.023 RESID 199 (E): CA 62.031 62.031 59.952 2.079 RESID 199 (E): CB 28.399 28.399 29.483 -1.083 RESID 199 (E): H 9.882 9.882 9.100 0.782 RESID 200 (E): N 114.747 114.747 118.103 -3.356 RESID 200 (E): HA 3.769 3.769 3.962 -0.193 RESID 200 (E): C 178.560 178.560 178.454 0.106 RESID 200 (E): CA 58.987 58.987 59.065 -0.078 RESID 200 (E): CB 28.130 28.130 29.284 -1.154 RESID 200 (E): H 9.287 9.287 8.983 0.304 RESID 201 (H): N 121.036 121.036 115.549 5.487 RESID 201 (H): HA 4.659 4.659 4.666 -0.007 RESID 201 (H): C 178.727 178.727 176.956 1.771 RESID 201 (H): CA 57.886 57.886 57.630 0.256 RESID 201 (H): CB 30.554 30.554 30.526 0.028 RESID 201 (H): H 7.402 7.402 7.741 -0.339 RESID 202 (V): N 124.600 124.600 120.976 3.624 RESID 202 (V): HA 3.822 3.822 3.678 0.144 RESID 202 (V): CA 66.065 66.065 66.221 -0.156 RESID 202 (V): CB 31.630 31.630 31.917 -0.287 RESID 202 (V): H 7.602 7.602 7.320 0.282 RESID 203 (I): N 118.818 118.818 120.507 -1.689 RESID 203 (I): HA 4.718 4.718 3.706 1.012 RESID 203 (I): C 178.344 178.344 177.836 0.508 RESID 203 (I): CA 66.169 66.169 65.518 0.651 RESID 203 (I): CB 32.556 32.556 37.798 -5.242 RESID 203 (I): H 8.037 8.037 7.968 0.069 RESID 204 (A): N 119.499 119.499 120.788 -1.289 RESID 204 (A): HA 3.949 3.949 4.065 -0.116 RESID 204 (A): C 180.157 180.157 179.025 1.132 RESID 204 (A): CA 54.811 54.811 54.478 0.333 RESID 204 (A): CB 18.505 18.505 18.460 0.045 RESID 204 (A): H 7.783 7.783 8.053 -0.270 RESID 205 (G): N 103.052 103.052 105.646 -2.594 RESID 205 (G): C 176.036 176.036 175.117 0.919 RESID 205 (G): CA 46.224 46.224 45.063 1.161 RESID 205 (G): H 7.631 7.631 8.125 -0.494 RESID 206 (W): N 118.700 118.700 123.090 -4.390 RESID 206 (W): HA 4.512 4.512 4.673 -0.161 RESID 206 (W): CA 58.953 58.953 59.351 -0.398 RESID 206 (W): H 7.606 7.606 8.012 -0.406 RESID 208 (P): C 175.934 175.934 177.061 -1.127 RESID 208 (P): CA 64.682 64.682 64.667 0.015 RESID 208 (P): CB 32.811 32.811 31.235 1.575 RESID 209 (K): N 115.918 115.918 116.274 -0.356 RESID 209 (K): HA 4.519 4.519 4.313 0.206 RESID 209 (K): H 7.627 7.627 7.548 0.079 RESID 210 (V): HA 3.551 3.551 3.595 -0.044 RESID 210 (V): C 179.017 179.017 176.338 2.679 RESID 211 (N): N 115.675 115.675 115.434 0.241 RESID 211 (N): C 174.428 174.428 174.297 0.131 RESID 211 (N): CA 52.521 52.521 52.758 -0.237 RESID 211 (N): CB 38.698 38.698 38.735 -0.037 RESID 211 (N): H 8.301 8.301 7.417 0.884 N HA C CA CB H RESID 3 (L): 0.102 -0.818 0.266 1.872 -3.221 -0.164 RESID 4 (E): -0.533 -0.262 -0.353 0.214 -0.437 -1.017 RESID 5 (I): -3.742 1.182 -1.546 -1.958 -0.869 0.507 RESID 6 (C): 1.750 1.001 1.272 -0.642 0.358 0.339 RESID 7 (V): -5.803 0.448 -1.347 -0.536 -0.197 0.068 RESID 8 (K): 0.409 -0.106 -0.294 -0.057 1.111 -1.628 RESID 9 (A): 2.708 -0.068 -0.812 -0.544 0.140 0.325 RESID 10 (A): 1.968 -0.442 -1.977 0.761 -2.743 0.075 RESID 11 (V): 2.409 0.228 -0.515 1.160 -0.487 0.050 RESID 12 (G): 0.151 ----- 0.001 -0.305 ----- -0.109 RESID 13 (A): 0.341 0.012 ----- -0.093 ----- -0.132 RESID 14 (P): ----- -0.179 -0.696 1.089 2.053 ----- RESID 15 (N): -4.380 -0.019 -0.891 -0.988 -3.076 -0.007 RESID 16 (I): 4.409 -0.302 0.003 -1.064 -2.044 0.883 RESID 17 (L): 6.692 -1.274 -0.649 2.681 -0.668 -0.440 RESID 18 (G): 6.217 ----- -0.618 0.455 ----- -0.485 RESID 19 (D): -9.711 -0.467 -1.274 -0.984 2.757 -0.158 RESID 20 (C): 2.606 -0.769 ----- 2.733 ----- -0.144 RESID 21 (P): ----- -0.130 3.313 0.286 0.404 ----- RESID 22 (F): 19.085 -0.726 1.364 4.596 -0.491 1.820 RESID 23 (C): 5.315 1.322 1.089 2.692 2.734 2.485 RESID 24 (Q): 0.960 0.686 2.294 2.302 ----- 0.086 RESID 25 (R): -2.167 0.276 -2.107 ----- ----- -0.135 RESID 26 (V): -0.766 -0.227 -0.143 ----- ----- -0.299 RESID 27 (L): -0.223 -0.001 -0.363 ----- ----- 0.671 RESID 28 (L): -3.503 -0.248 -0.823 ----- ----- 0.709 RESID 29 (S): -1.430 -0.437 -2.426 ----- ----- -0.409 RESID 30 (L): -2.637 -0.869 0.502 ----- ----- 0.109 RESID 31 (E): -2.081 0.787 3.409 0.331 -0.213 0.443 RESID 32 (E): -0.086 -0.147 -0.161 0.391 -1.076 0.768 RESID 33 (K): -1.738 -0.280 -0.902 0.221 1.205 0.147 RESID 34 (K): 2.059 -0.217 -0.857 -0.467 -0.708 0.386 RESID 35 (I): 7.000 -0.366 ----- 0.462 ----- 0.378 RESID 36 (P): ----- -0.863 0.597 0.029 -0.218 ----- RESID 37 (Y): 3.367 0.278 -0.305 -0.991 1.361 -0.074 RESID 38 (K): 0.387 -0.180 -0.495 -1.721 -0.433 -0.350 RESID 39 (S): 2.111 1.092 0.602 -2.258 ----- -0.391 RESID 40 (H): 3.277 -0.206 3.910 -0.788 1.433 0.860 RESID 41 (L): 3.006 -0.952 1.096 0.707 -3.699 1.424 RESID 42 (I): 5.052 -0.376 0.241 -1.455 -0.797 0.423 RESID 43 (N): 0.702 -0.098 0.497 -1.371 -0.892 0.079 RESID 44 (L): 1.960 -0.308 1.141 1.103 0.371 0.114 RESID 45 (G): 0.688 ----- -0.801 0.402 ----- -0.310 RESID 46 (D): 0.775 0.000 -1.396 -1.598 -1.064 -0.373 RESID 47 (K): -1.633 -1.002 ----- 1.480 ----- 0.501 RESID 48 (P): ----- 0.091 -0.217 -0.741 0.160 ----- RESID 49 (Q): 4.052 -0.352 0.364 -0.191 -0.821 0.124 RESID 50 (W): -3.638 -0.185 ----- -1.579 -2.057 -0.451 RESID 51 (F): 6.659 -0.762 -2.632 0.447 0.469 -1.712 RESID 52 (L): 0.231 -0.516 0.024 -1.215 -0.798 -1.071 RESID 53 (E): -3.843 -0.193 0.223 -0.722 -0.464 -0.315 RESID 54 (I): 0.192 0.593 0.136 -6.653 2.676 -0.175 RESID 55 (S): -1.399 -0.125 ----- -1.781 ----- -0.435 RESID 56 (P): ----- -0.042 1.255 0.574 -0.019 ----- RESID 57 (E): -0.939 -0.247 0.301 0.268 -0.229 0.207 RESID 58 (G): 1.700 ----- -0.997 0.370 ----- 0.492 RESID 59 (K): -0.457 -0.155 1.207 0.560 1.187 -0.884 RESID 60 (V): -11.152 -0.314 ----- -0.281 ----- 0.109 RESID 61 (P): ----- 0.146 -0.389 -1.028 ----- ----- RESID 62 (V): -1.072 -1.010 0.317 1.661 -0.484 -0.294 RESID 63 (V): 4.043 0.973 -1.217 -1.866 0.900 0.626 RESID 64 (K): 2.169 -1.143 0.280 0.063 -4.636 -0.456 RESID 65 (I): 1.617 -0.548 0.030 -0.351 -5.514 -0.334 RESID 66 (D): -4.110 ----- -0.786 0.357 -1.233 -0.217 RESID 67 (D): 0.599 -0.207 -0.131 -0.897 -0.153 -0.281 RESID 68 (K): 2.655 -0.089 -1.088 -0.188 0.625 -0.239 RESID 69 (W): 1.464 -0.958 2.201 2.191 -2.968 0.884 RESID 70 (V): 14.610 -0.417 -0.566 2.626 -0.640 0.864 RESID 71 (A): 6.315 0.100 0.486 -0.958 1.842 -0.423 RESID 72 (D): -8.586 -0.807 0.173 3.288 -1.924 -0.113 RESID 73 (S): 5.276 0.894 -0.894 3.037 -32.505 0.857 RESID 74 (D): -0.335 -0.321 0.335 1.236 0.128 -0.295 RESID 75 (V): 5.973 -0.423 2.002 0.271 -2.327 0.156 RESID 76 (I): 2.338 -0.773 1.299 1.871 1.846 1.108 RESID 77 (V): -8.389 -0.444 0.565 2.620 -2.315 0.382 RESID 78 (G): -0.617 ----- 0.597 -0.600 ----- -0.825 RESID 79 (I): 1.488 -0.099 1.176 1.142 ----- 0.189 RESID 80 (L): -3.988 -0.168 -0.070 -0.645 0.493 0.939 RESID 81 (E): -0.081 -0.346 -2.423 -1.139 0.363 -0.828 RESID 82 (E): -1.301 -0.285 0.792 0.120 0.449 -0.385 RESID 83 (K): -0.261 -0.399 0.804 1.703 0.080 0.622 RESID 84 (N): -5.363 0.233 ----- -1.240 ----- 0.068 RESID 85 (P): ----- 0.227 ----- ----- ----- ----- RESID 88 (P): ----- -0.103 1.168 0.566 -0.989 ----- RESID 89 (L): 1.465 -0.200 -0.478 -0.661 2.252 0.657 RESID 90 (A): -0.035 -0.481 0.907 1.630 1.516 -1.085 RESID 91 (T): 5.649 -0.250 ----- 2.435 ----- 1.075 RESID 92 (P): ----- 0.348 ----- ----- ----- ----- RESID 93 (P): ----- -0.271 0.609 2.593 -0.071 ----- RESID 94 (E): -0.575 -0.009 -1.666 -0.501 -1.093 1.365 RESID 95 (F): 0.111 0.712 -2.314 -5.112 2.220 0.535 RESID 96 (A): -1.058 -0.436 -1.186 0.498 0.487 -0.600 RESID 97 (S): -5.463 0.269 -1.030 -3.594 1.147 0.622 RESID 98 (V): 5.010 -0.398 -1.313 -0.668 -1.552 -0.244 RESID 99 (G): 5.852 ----- 1.155 -2.154 ----- 0.567 RESID 100 (S): 0.261 -0.452 0.278 1.013 0.392 -0.337 RESID 101 (K): -1.693 0.229 0.379 -2.910 -0.994 1.454 RESID 102 (I): 2.432 0.338 -0.977 2.181 ----- 0.541 RESID 103 (F): -0.742 ----- ----- 0.413 ----- 1.674 RESID 104 (P): ----- -0.569 1.110 0.369 -1.110 ----- RESID 105 (S): -3.385 -0.171 0.507 0.294 ----- -0.391 RESID 106 (F): 9.031 -0.204 -2.238 0.764 -1.130 1.247 RESID 107 (V): 1.572 -1.749 -0.134 1.094 -0.187 0.328 RESID 108 (K): -5.601 -0.383 0.346 -0.405 0.275 -0.433 RESID 109 (F): -0.903 0.340 -0.162 -2.971 0.406 -0.531 RESID 110 (L): 0.674 -1.159 -1.544 0.571 -1.772 0.482 RESID 111 (K): -6.734 -0.402 -1.291 -0.409 0.108 -0.754 RESID 112 (S): -0.808 -0.330 2.369 -0.585 -1.095 -0.659 RESID 113 (K): 3.695 0.012 -0.315 -1.110 0.067 0.486 RESID 114 (D): -1.479 0.214 ----- -2.464 ----- 0.213 RESID 115 (P): ----- 0.041 1.088 0.006 0.856 ----- RESID 116 (N): -5.602 0.026 0.696 1.076 0.184 -0.102 RESID 117 (D): -2.261 -0.215 ----- -2.839 ----- -0.852 RESID 118 (G): 2.353 ----- 0.899 -1.558 ----- -0.210 RESID 119 (T): 1.215 -0.089 3.227 0.478 0.382 1.040 RESID 120 (E): 4.810 -0.549 -0.804 0.755 ----- 0.873 RESID 121 (Q): -0.305 0.132 -0.214 2.006 -1.532 0.051 RESID 122 (A): -2.678 -0.040 1.343 -0.083 -0.024 0.042 RESID 123 (L): -0.661 0.136 -0.148 0.184 -0.838 -0.210 RESID 124 (L): -0.118 -0.073 0.427 0.174 0.026 0.889 RESID 125 (E): -0.157 -0.085 -2.839 0.288 3.651 0.531 RESID 126 (E): -0.289 0.533 1.444 -0.171 -0.197 -0.701 RESID 127 (L): 2.524 -0.225 0.088 1.376 0.307 0.318 RESID 128 (K): 0.458 -0.144 0.977 -0.135 -0.099 1.185 RESID 129 (A): 1.411 -0.063 1.366 -0.276 -0.726 0.292 RESID 130 (L): 2.375 -0.196 -1.188 -0.165 -1.236 -0.317 RESID 131 (D): 1.041 -0.455 -0.832 1.314 3.286 0.117 RESID 132 (G): -4.263 ----- 0.401 -0.428 ----- 0.279 RESID 133 (H): 2.497 -0.285 1.054 0.679 1.235 0.202 RESID 134 (L): 0.142 0.083 0.343 -0.558 1.665 0.504 RESID 135 (K): 1.489 -1.318 -1.686 0.294 -0.083 0.015 RESID 136 (V): -0.615 -0.179 -0.310 -1.134 1.683 -1.199 RESID 137 (H): -0.989 -0.267 -3.093 -1.858 -2.940 -0.010 RESID 138 (G): -4.407 ----- ----- -0.012 ----- -1.157 RESID 139 (P): ----- 0.330 -0.926 2.079 2.309 ----- RESID 140 (F): 1.245 0.616 -1.717 -2.042 -0.525 0.421 RESID 141 (I): -1.925 1.866 -0.595 1.527 -2.280 0.626 RESID 142 (A): -1.493 1.995 -0.236 -2.305 0.728 1.569 RESID 143 (G): 6.029 ----- -0.667 0.181 ----- -0.587 RESID 144 (E): 2.907 -0.470 0.424 1.605 -2.142 0.091 RESID 145 (K): -0.301 -0.197 0.085 -0.878 -0.574 -0.068 RESID 146 (I): 1.953 -0.543 -1.720 -1.456 1.141 -0.945 RESID 147 (T): -5.177 -0.095 -0.195 0.323 ----- 1.386 RESID 148 (A): -1.797 1.090 -0.960 -0.038 0.182 0.948 RESID 149 (V): 0.441 0.944 -0.887 -0.865 -0.437 0.125 RESID 150 (D): -0.618 0.040 -1.330 -0.579 ----- -0.412 RESID 151 (L): -3.964 0.010 -2.345 -1.502 -2.792 -0.592 RESID 152 (S): -5.422 -0.378 1.570 -2.889 0.071 -0.236 RESID 153 (L): -3.339 -1.090 1.896 0.552 0.392 0.298 RESID 154 (A): -1.924 -0.256 ----- 0.418 ----- 0.269 RESID 155 (P): ----- -0.252 0.479 1.040 2.331 ----- RESID 156 (K): -5.432 -0.302 -0.499 1.919 1.732 -1.015 RESID 157 (L): -2.186 0.483 -0.800 -0.513 -0.435 0.791 RESID 158 (Y): 0.541 0.520 -1.320 -1.529 -0.137 0.209 RESID 159 (H): 0.218 0.614 -1.433 3.927 2.828 -0.122 RESID 160 (L): -2.881 -0.010 3.571 0.037 1.284 -0.896 RESID 161 (E): -0.032 -0.013 1.167 0.000 -0.044 0.426 RESID 162 (V): 3.653 -0.402 1.818 0.041 1.447 1.004 RESID 163 (A): -3.231 0.002 1.078 0.946 -1.252 1.721 RESID 164 (L): -4.138 -0.142 1.995 0.894 -2.490 -0.137 RESID 165 (G): 1.508 ----- -0.621 0.758 ----- -0.271 RESID 166 (H): -2.924 ----- -0.440 0.699 -0.137 0.192 RESID 167 (F): -7.629 -0.391 1.130 0.987 -1.468 0.315 RESID 168 (K): -5.513 0.326 -0.314 -0.755 1.638 -0.695 RESID 169 (N): -2.932 -0.103 -0.376 -0.315 -1.347 -1.264 RESID 170 (W): -7.911 0.472 ----- 2.000 ----- -0.791 RESID 171 (P): ----- 0.506 ----- ----- ----- ----- RESID 172 (I): -1.811 0.500 ----- ----- ----- -0.423 RESID 173 (P): ----- -0.351 -0.548 1.642 0.099 ----- RESID 174 (D): -0.342 -0.421 -1.386 -0.411 0.515 -0.901 RESID 175 (N): -5.837 -0.116 0.431 -2.084 -1.816 -0.610 RESID 176 (L): 4.598 -0.232 0.552 -1.207 -1.595 -0.238 RESID 177 (T): -7.196 -0.505 0.634 -1.247 -0.222 -0.424 RESID 178 (H): 0.161 -0.022 1.899 0.367 -1.040 0.299 RESID 179 (V): 4.646 0.125 -1.133 1.338 0.048 0.978 RESID 180 (L): -2.638 -0.114 1.516 0.123 -0.921 -0.082 RESID 181 (N): 1.352 -0.285 -1.871 0.353 0.112 -0.068 RESID 182 (Y): -0.250 -0.248 -1.064 -2.059 1.805 -0.849 RESID 183 (I): -3.497 0.928 0.847 -0.125 -0.819 0.024 RESID 184 (K): -1.417 -0.734 0.347 -0.411 -0.437 -0.479 RESID 185 (L): 0.632 0.438 0.212 -0.259 0.102 -0.360 RESID 186 (L): 1.035 -0.393 -5.469 0.500 0.633 0.250 RESID 187 (F): -5.742 -0.242 1.289 -5.919 -4.019 0.451 RESID 188 (S): -1.521 -0.237 0.717 1.441 1.003 -0.473 RESID 189 (R): -1.050 -0.153 -3.324 1.317 0.061 -0.349 RESID 190 (E): -0.945 -0.114 -0.327 -0.651 -0.113 0.032 RESID 191 (S): -2.304 -0.353 -0.756 -1.208 ----- -0.141 RESID 192 (F): 5.026 -0.804 -1.160 1.239 1.737 -0.760 RESID 193 (K): -0.774 -0.249 1.342 0.921 -0.067 0.089 RESID 194 (K): -0.456 -0.207 -0.602 -0.036 0.538 0.360 RESID 195 (T): -3.845 -0.208 -2.674 -0.777 0.144 -0.652 RESID 196 (R): -0.610 -0.313 -0.818 -1.365 -0.848 -0.642 RESID 197 (A): 0.285 -0.804 -0.242 -1.565 -0.803 -0.120 RESID 198 (A): 2.713 -0.301 0.094 0.365 -1.371 0.831 RESID 199 (E): -0.126 0.180 -0.023 2.079 -1.083 0.782 RESID 200 (E): -3.356 -0.193 0.106 -0.078 -1.154 0.304 RESID 201 (H): 5.487 -0.007 1.771 0.256 0.028 -0.339 RESID 202 (V): 3.624 0.144 ----- -0.156 -0.287 0.282 RESID 203 (I): -1.689 1.012 0.508 0.651 -5.242 0.069 RESID 204 (A): -1.289 -0.116 1.132 0.333 0.045 -0.270 RESID 205 (G): -2.594 ----- 0.919 1.161 ----- -0.494 RESID 206 (W): -4.390 -0.161 ----- -0.398 ----- -0.406 RESID 208 (P): ----- ----- -1.127 0.015 1.575 ----- RESID 209 (K): -0.356 0.206 ----- ----- ----- 0.079 RESID 210 (V): ----- -0.044 2.679 ----- ----- ----- RESID 211 (N): 0.241 ----- 0.131 -0.237 -0.037 0.884 DATA CS_STAT_INFO N RMS: 3.875 ppm Count: 188 Average Difference: 0.108 +/- 3.884 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 212 Average Difference: 0.078 +/- 0.525 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 185 Average Difference: 0.057 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 195 Average Difference: 0.008 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 3.014 ppm Count: 159 Average Difference: 0.433 +/- 2.992 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 188 Average Difference: -0.062 +/- 0.671 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.341 -0.493 RESID 2 (A): C 173.222 173.222 175.877 -2.655 RESID 2 (A): CA 51.367 51.367 52.328 -0.961 RESID 2 (A): CB 17.444 17.444 19.797 -2.353 RESID 3 (L): N 122.319 122.319 123.484 -1.165 RESID 3 (L): HA 4.444 4.444 4.845 -0.401 RESID 3 (L): C 175.857 175.857 175.897 -0.040 RESID 3 (L): CA 55.803 55.803 54.287 1.516 RESID 3 (L): CB 42.463 42.463 45.373 -2.909 RESID 3 (L): H 8.213 8.213 8.313 -0.100 RESID 4 (E): N 122.191 122.191 120.263 1.928 RESID 4 (E): HA 5.388 5.388 4.577 0.811 RESID 4 (E): C 174.434 174.434 174.511 -0.077 RESID 4 (E): CA 54.926 54.926 54.626 0.300 RESID 4 (E): CB 33.875 33.875 34.246 -0.371 RESID 4 (E): H 7.559 7.559 8.294 -0.735 RESID 5 (I): N 118.743 118.743 120.361 -1.618 RESID 5 (I): HA 5.698 5.698 4.986 0.712 RESID 5 (I): C 173.632 173.632 173.998 -0.366 RESID 5 (I): CA 57.956 57.956 58.923 -0.967 RESID 5 (I): CB 42.474 42.474 42.306 0.168 RESID 5 (I): H 8.926 8.926 8.389 0.537 RESID 6 (C): N 124.294 124.294 124.798 -0.504 RESID 6 (C): HA 5.635 5.635 5.171 0.464 RESID 6 (C): C 174.149 174.149 174.544 -0.395 RESID 6 (C): CA 57.738 57.738 57.865 -0.127 RESID 6 (C): CB 29.415 29.415 28.382 1.033 RESID 6 (C): H 9.212 9.212 8.451 0.761 RESID 7 (V): N 112.896 112.896 119.356 -6.460 RESID 7 (V): HA 5.021 5.021 4.658 0.363 RESID 7 (V): C 172.892 172.892 174.517 -1.625 RESID 7 (V): CA 58.150 58.150 59.425 -1.275 RESID 7 (V): CB 35.177 35.177 34.206 0.971 RESID 7 (V): H 8.603 8.603 8.901 -0.298 RESID 8 (K): N 122.147 122.147 122.217 -0.070 RESID 8 (K): HA 4.180 4.180 4.272 -0.092 RESID 8 (K): C 176.317 176.317 176.017 0.300 RESID 8 (K): CA 57.123 57.123 56.400 0.723 RESID 8 (K): CB 33.884 33.884 33.024 0.860 RESID 8 (K): H 7.056 7.056 8.431 -1.375 RESID 9 (A): N 131.173 131.173 129.305 1.868 RESID 9 (A): HA 4.375 4.375 4.358 0.017 RESID 9 (A): C 176.185 176.185 177.485 -1.300 RESID 9 (A): CA 50.563 50.563 51.486 -0.923 RESID 9 (A): CB 19.909 19.909 19.635 0.274 RESID 9 (A): H 8.522 8.522 8.067 0.455 RESID 10 (A): N 123.972 123.972 123.134 0.838 RESID 10 (A): HA 3.816 3.816 4.223 -0.407 RESID 10 (A): C 175.228 175.228 177.409 -2.181 RESID 10 (A): CA 52.434 52.434 51.660 0.774 RESID 10 (A): CB 16.315 16.315 18.981 -2.666 RESID 10 (A): H 8.300 8.300 7.965 0.335 RESID 11 (V): N 126.998 126.998 124.764 2.234 RESID 11 (V): HA 4.015 4.015 3.771 0.244 RESID 11 (V): C 176.595 176.595 176.807 -0.212 RESID 11 (V): CA 65.137 65.137 64.303 0.834 RESID 11 (V): CB 30.902 30.902 31.700 -0.797 RESID 11 (V): H 8.891 8.891 8.798 0.093 RESID 12 (G): N 115.319 115.319 113.713 1.606 RESID 12 (G): C 173.856 173.856 173.647 0.209 RESID 12 (G): CA 44.932 44.932 45.109 -0.177 RESID 12 (G): H 8.724 8.724 8.540 0.184 RESID 13 (A): N 122.777 122.777 122.725 0.052 RESID 13 (A): HA 4.606 4.606 4.596 0.010 RESID 13 (A): CA 50.275 50.275 49.647 0.628 RESID 13 (A): H 7.484 7.484 7.352 0.132 RESID 14 (P): HA 4.210 4.210 4.481 -0.271 RESID 14 (P): C 175.142 175.142 175.735 -0.593 RESID 14 (P): CA 64.241 64.241 63.555 0.686 RESID 14 (P): CB 32.002 32.002 29.908 2.094 RESID 15 (N): N 113.015 113.015 117.512 -4.497 RESID 15 (N): HA 4.669 4.669 4.808 -0.139 RESID 15 (N): C 173.734 173.734 174.856 -1.122 RESID 15 (N): CA 52.463 52.463 53.583 -1.120 RESID 15 (N): CB 38.029 38.029 41.224 -3.195 RESID 15 (N): H 8.118 8.118 8.262 -0.144 RESID 16 (I): N 123.096 123.096 118.545 4.551 RESID 16 (I): HA 4.120 4.120 4.387 -0.267 RESID 16 (I): C 173.791 173.791 174.875 -1.084 RESID 16 (I): CA 59.097 59.097 59.116 -0.019 RESID 16 (I): CB 39.026 39.026 41.531 -2.505 RESID 16 (I): H 8.103 8.103 7.191 0.912 RESID 17 (L): N 127.361 127.361 122.243 5.118 RESID 17 (L): HA 3.671 3.671 4.261 -0.590 RESID 17 (L): C 174.960 174.960 177.219 -2.259 RESID 17 (L): CA 57.165 57.165 55.671 1.494 RESID 17 (L): CB 42.017 42.017 41.803 0.214 RESID 17 (L): H 8.164 8.164 8.634 -0.470 RESID 18 (G): N 111.499 111.499 109.545 1.954 RESID 18 (G): C 171.844 171.844 174.774 -2.930 RESID 18 (G): CA 44.740 44.740 43.944 0.796 RESID 18 (G): H 7.777 7.777 8.279 -0.502 RESID 19 (D): N 111.392 111.392 119.055 -7.663 RESID 19 (D): HA 4.434 4.434 4.034 0.400 RESID 19 (D): C 175.221 175.221 174.851 0.370 RESID 19 (D): CA 53.177 53.177 52.870 0.307 RESID 19 (D): CB 43.313 43.313 38.205 5.108 RESID 19 (D): H 8.337 8.337 8.491 -0.154 RESID 20 (C): N 125.162 125.162 121.260 3.902 RESID 20 (C): HA 4.515 4.515 4.537 -0.022 RESID 20 (C): CA 58.197 58.197 57.563 0.634 RESID 20 (C): H 7.851 7.851 7.524 0.327 RESID 21 (P): HA 4.025 4.025 4.376 -0.351 RESID 21 (P): C 178.610 178.610 175.773 2.837 RESID 21 (P): CA 64.429 64.429 64.150 0.279 RESID 21 (P): CB 31.806 31.806 31.345 0.461 RESID 22 (F): N 130.369 130.369 111.973 18.396 RESID 22 (F): HA 4.170 4.170 4.900 -0.730 RESID 22 (F): C 178.858 178.858 176.380 2.478 RESID 22 (F): CA 61.118 61.118 56.951 4.167 RESID 22 (F): CB 37.816 37.816 38.467 -0.651 RESID 22 (F): H 9.171 9.171 7.368 1.803 RESID 23 (C): N 126.329 126.329 120.303 6.026 RESID 23 (C): HA 5.487 5.487 4.181 1.306 RESID 23 (C): C 177.495 177.495 176.614 0.881 RESID 23 (C): CA 64.160 64.160 62.838 1.322 RESID 23 (C): CB 29.302 29.302 26.760 2.542 RESID 23 (C): H 10.200 10.200 7.920 2.280 RESID 24 (Q): N 119.585 119.585 116.435 3.150 RESID 24 (Q): HA 4.694 4.694 4.024 0.670 RESID 24 (Q): C 180.149 180.149 178.264 1.885 RESID 24 (Q): CA 59.793 59.793 58.312 1.481 RESID 24 (Q): H 8.490 8.490 8.812 -0.322 RESID 25 (R): N 118.568 118.568 119.092 -0.524 RESID 25 (R): HA 4.289 4.289 4.324 -0.035 RESID 25 (R): C 176.331 176.331 178.445 -2.114 RESID 25 (R): H 7.476 7.476 7.706 -0.230 RESID 26 (V): N 118.806 118.806 119.350 -0.544 RESID 26 (V): HA 3.658 3.658 3.947 -0.289 RESID 26 (V): C 176.818 176.818 177.097 -0.279 RESID 26 (V): H 7.165 7.165 7.371 -0.206 RESID 27 (L): N 119.846 119.846 120.432 -0.586 RESID 27 (L): HA 3.688 3.688 4.097 -0.409 RESID 27 (L): C 178.651 178.651 179.090 -0.439 RESID 27 (L): H 8.147 8.147 7.522 0.625 RESID 28 (L): N 117.145 117.145 120.902 -3.757 RESID 28 (L): HA 3.681 3.681 4.062 -0.381 RESID 28 (L): C 178.526 178.526 178.506 0.020 RESID 28 (L): H 9.178 9.178 8.152 1.026 RESID 29 (S): N 114.735 114.735 114.436 0.299 RESID 29 (S): HA 3.757 3.757 4.171 -0.414 RESID 29 (S): C 174.586 174.586 176.639 -2.053 RESID 29 (S): H 7.258 7.258 7.665 -0.407 RESID 30 (L): N 120.722 120.722 124.210 -3.488 RESID 30 (L): HA 3.102 3.102 4.122 -1.020 RESID 30 (L): C 179.040 179.040 177.963 1.077 RESID 30 (L): H 7.821 7.821 7.472 0.349 RESID 31 (E): N 115.934 115.934 117.668 -1.734 RESID 31 (E): HA 4.937 4.937 4.034 0.903 RESID 31 (E): C 181.549 181.549 178.079 3.470 RESID 31 (E): CA 58.679 58.679 58.232 0.447 RESID 31 (E): CB 29.437 29.437 29.486 -0.049 RESID 31 (E): H 8.321 8.321 8.087 0.234 RESID 32 (E): N 118.896 118.896 118.811 0.085 RESID 32 (E): HA 3.933 3.933 4.096 -0.163 RESID 32 (E): C 178.135 178.135 177.756 0.379 RESID 32 (E): CA 58.963 58.963 58.112 0.851 RESID 32 (E): CB 28.669 28.669 29.685 -1.016 RESID 32 (E): H 8.709 8.709 7.599 1.110 RESID 33 (K): N 114.721 114.721 115.763 -1.042 RESID 33 (K): HA 4.072 4.072 4.239 -0.167 RESID 33 (K): C 174.459 174.459 176.469 -2.010 RESID 33 (K): CA 56.231 56.231 56.847 -0.616 RESID 33 (K): CB 33.877 33.877 32.962 0.915 RESID 33 (K): H 7.491 7.491 7.807 -0.316 RESID 34 (K): N 116.758 116.758 115.997 0.761 RESID 34 (K): HA 3.776 3.776 3.900 -0.123 RESID 34 (K): C 175.711 175.711 176.886 -1.175 RESID 34 (K): CA 56.894 56.894 56.969 -0.075 RESID 34 (K): CB 28.836 28.836 29.795 -0.959 RESID 34 (K): H 7.663 7.663 7.606 0.057 RESID 35 (I): N 122.098 122.098 115.649 6.449 RESID 35 (I): HA 4.304 4.304 4.401 -0.097 RESID 35 (I): CA 58.622 58.622 58.586 0.036 RESID 35 (I): H 8.080 8.080 7.367 0.713 RESID 36 (P): HA 3.630 3.630 4.375 -0.745 RESID 36 (P): C 176.140 176.140 175.331 0.809 RESID 36 (P): CA 62.719 62.719 63.441 -0.722 RESID 36 (P): CB 32.369 32.369 32.088 0.281 RESID 37 (Y): N 116.131 116.131 123.361 -7.230 RESID 37 (Y): HA 5.330 5.330 4.709 0.621 RESID 37 (Y): C 173.387 173.387 173.874 -0.487 RESID 37 (Y): CA 55.470 55.470 55.776 -0.306 RESID 37 (Y): CB 41.591 41.591 41.365 0.226 RESID 37 (Y): H 7.800 7.800 8.141 -0.341 RESID 38 (K): N 121.946 121.946 121.809 0.137 RESID 38 (K): HA 4.431 4.431 4.179 0.252 RESID 38 (K): C 174.738 174.738 174.831 -0.093 RESID 38 (K): CA 54.361 54.361 55.606 -1.245 RESID 38 (K): CB 34.923 34.923 32.702 2.221 RESID 38 (K): H 8.503 8.503 7.915 0.588 RESID 39 (S): N 120.077 120.077 117.069 3.008 RESID 39 (S): HA 5.385 5.385 4.545 0.840 RESID 39 (S): C 173.918 173.918 172.421 1.497 RESID 39 (S): CA 56.397 56.397 58.128 -1.731 RESID 39 (S): H 8.582 8.582 8.218 0.364 RESID 40 (H): N 122.433 122.433 124.368 -1.935 RESID 40 (H): HA 4.869 4.869 4.867 0.002 RESID 40 (H): C 177.411 177.411 173.332 4.079 RESID 40 (H): CA 54.135 54.135 55.092 -0.957 RESID 40 (H): CB 31.834 31.834 34.207 -2.373 RESID 40 (H): H 9.181 9.181 8.294 0.887 RESID 41 (L): N 124.941 124.941 122.919 2.022 RESID 41 (L): HA 4.212 4.212 4.662 -0.450 RESID 41 (L): C 176.019 176.019 176.667 -0.648 RESID 41 (L): CA 54.091 54.091 54.200 -0.109 RESID 41 (L): CB 41.484 41.484 43.368 -1.884 RESID 41 (L): H 8.962 8.962 8.796 0.166 RESID 42 (I): N 125.196 125.196 126.341 -1.145 RESID 42 (I): HA 3.872 3.872 4.084 -0.212 RESID 42 (I): C 174.635 174.635 175.180 -0.545 RESID 42 (I): CA 57.216 57.216 61.492 -4.276 RESID 42 (I): CB 39.117 39.117 36.967 2.150 RESID 42 (I): H 9.004 9.004 9.025 -0.021 RESID 43 (N): N 127.683 127.683 127.577 0.106 RESID 43 (N): HA 4.656 4.656 4.743 -0.087 RESID 43 (N): C 176.253 176.253 174.904 1.349 RESID 43 (N): CA 50.962 50.962 52.829 -1.867 RESID 43 (N): CB 36.858 36.858 37.364 -0.506 RESID 43 (N): H 8.886 8.886 8.406 0.480 RESID 44 (L): N 125.852 125.852 119.833 6.019 RESID 44 (L): HA 3.699 3.699 4.057 -0.358 RESID 44 (L): C 177.784 177.784 176.707 1.077 RESID 44 (L): CA 56.673 56.673 55.789 0.884 RESID 44 (L): CB 40.064 40.064 40.122 -0.058 RESID 44 (L): H 8.334 8.334 7.984 0.350 RESID 45 (G): N 105.251 105.251 103.879 1.372 RESID 45 (G): C 173.363 173.363 174.142 -0.779 RESID 45 (G): CA 45.032 45.032 45.168 -0.136 RESID 45 (G): H 8.057 8.057 7.960 0.097 RESID 46 (D): N 122.673 122.673 121.681 0.992 RESID 46 (D): HA 4.514 4.514 4.562 -0.048 RESID 46 (D): C 173.785 173.785 176.167 -2.382 RESID 46 (D): CA 52.786 52.786 54.230 -1.444 RESID 46 (D): CB 39.985 39.985 42.108 -2.123 RESID 46 (D): H 7.352 7.352 8.414 -1.062 RESID 47 (K): N 123.186 123.186 121.129 2.057 RESID 47 (K): HA 3.955 3.955 4.304 -0.349 RESID 47 (K): CA 55.241 55.241 54.027 1.214 RESID 47 (K): H 8.417 8.417 8.242 0.175 RESID 48 (P): HA 4.450 4.450 4.422 0.028 RESID 48 (P): C 177.591 177.591 177.629 -0.038 RESID 48 (P): CA 61.590 61.590 62.578 -0.988 RESID 48 (P): CB 32.544 32.544 32.546 -0.002 RESID 49 (Q): N 123.601 123.601 117.969 5.632 RESID 49 (Q): HA 3.692 3.692 4.051 -0.359 RESID 49 (Q): C 178.311 178.311 178.460 -0.149 RESID 49 (Q): CA 59.294 59.294 59.630 -0.336 RESID 49 (Q): CB 27.497 27.497 28.255 -0.758 RESID 49 (Q): H 8.874 8.874 8.687 0.187 RESID 50 (W): N 114.994 114.994 121.406 -6.412 RESID 50 (W): HA 4.132 4.132 4.313 -0.181 RESID 50 (W): CA 58.508 58.508 60.489 -1.981 RESID 50 (W): CB 26.997 26.997 29.371 -2.374 RESID 50 (W): H 7.970 7.970 8.252 -0.282 RESID 51 (F): N 122.480 122.480 115.752 6.728 RESID 51 (F): HA 3.400 3.400 4.270 -0.870 RESID 51 (F): C 175.345 175.345 177.645 -2.300 RESID 51 (F): CA 59.355 59.355 60.263 -0.908 RESID 51 (F): CB 38.476 38.476 38.628 -0.152 RESID 51 (F): H 5.898 5.898 8.213 -2.315 RESID 52 (L): N 120.486 120.486 119.400 1.086 RESID 52 (L): HA 3.506 3.506 4.081 -0.575 RESID 52 (L): C 178.694 178.694 178.406 0.288 RESID 52 (L): CA 55.953 55.953 57.139 -1.186 RESID 52 (L): CB 40.775 40.775 41.530 -0.755 RESID 52 (L): H 7.023 7.023 7.499 -0.476 RESID 53 (E): N 115.068 115.068 118.500 -3.432 RESID 53 (E): HA 3.744 3.744 3.977 -0.233 RESID 53 (E): C 177.190 177.190 178.220 -1.030 RESID 53 (E): CA 58.228 58.228 58.750 -0.522 RESID 53 (E): CB 29.441 29.441 29.521 -0.080 RESID 53 (E): H 7.178 7.178 7.852 -0.674 RESID 54 (I): N 115.822 115.822 117.228 -1.406 RESID 54 (I): HA 3.991 3.991 3.994 -0.003 RESID 54 (I): C 176.523 176.523 177.163 -0.640 RESID 54 (I): CA 55.349 55.349 61.594 -6.245 RESID 54 (I): CB 41.426 41.426 38.357 3.069 RESID 54 (I): H 6.613 6.613 7.129 -0.516 RESID 55 (S): N 113.054 113.054 116.626 -3.572 RESID 55 (S): HA 4.421 4.421 4.719 -0.298 RESID 55 (S): CA 53.131 53.131 55.800 -2.669 RESID 55 (S): H 7.349 7.349 8.101 -0.752 RESID 56 (P): HA 4.253 4.253 4.485 -0.232 RESID 56 (P): C 178.505 178.505 177.436 1.069 RESID 56 (P): CA 64.897 64.897 64.491 0.406 RESID 56 (P): CB 32.053 32.053 32.117 -0.064 RESID 57 (E): N 114.958 114.958 117.241 -2.283 RESID 57 (E): HA 4.143 4.143 4.392 -0.249 RESID 57 (E): C 177.257 177.257 177.219 0.038 RESID 57 (E): CA 56.067 56.067 55.977 0.090 RESID 57 (E): CB 29.651 29.651 29.711 -0.060 RESID 57 (E): H 8.398 8.398 8.464 -0.066 RESID 58 (G): N 109.464 109.464 108.364 1.100 RESID 58 (G): C 173.105 173.105 174.038 -0.933 RESID 58 (G): CA 46.463 46.463 46.146 0.317 RESID 58 (G): H 8.425 8.425 7.878 0.547 RESID 59 (K): N 117.040 117.040 117.597 -0.557 RESID 59 (K): HA 4.298 4.298 4.589 -0.291 RESID 59 (K): C 175.997 175.997 175.731 0.266 RESID 59 (K): CA 56.030 56.030 55.566 0.463 RESID 59 (K): CB 34.302 34.302 33.139 1.163 RESID 59 (K): H 6.747 6.747 7.809 -1.062 RESID 60 (V): N 109.975 109.975 117.737 -7.762 RESID 60 (V): HA 4.318 4.318 4.528 -0.210 RESID 60 (V): CA 58.159 58.159 59.867 -1.708 RESID 60 (V): H 7.883 7.883 7.434 0.449 RESID 61 (P): HA 5.202 5.202 4.886 0.316 RESID 61 (P): C 175.919 175.919 176.219 -0.300 RESID 61 (P): CA 61.583 61.583 62.845 -1.262 RESID 62 (V): N 113.035 113.035 119.664 -6.629 RESID 62 (V): HA 3.963 3.963 4.441 -0.478 RESID 62 (V): C 174.919 174.919 174.896 0.023 RESID 62 (V): CA 60.500 60.500 60.845 -0.345 RESID 62 (V): CB 35.179 35.179 35.490 -0.311 RESID 62 (V): H 7.569 7.569 8.110 -0.541 RESID 63 (V): N 124.000 124.000 120.594 3.406 RESID 63 (V): HA 5.307 5.307 4.794 0.513 RESID 63 (V): C 172.715 172.715 174.005 -1.290 RESID 63 (V): CA 59.545 59.545 59.666 -0.121 RESID 63 (V): CB 35.907 35.907 33.232 2.675 RESID 63 (V): H 9.122 9.122 8.873 0.249 RESID 64 (K): N 130.388 130.388 128.091 2.297 RESID 64 (K): HA 4.067 4.067 4.584 -0.517 RESID 64 (K): C 174.781 174.781 175.058 -0.277 RESID 64 (K): CA 54.922 54.922 54.777 0.145 RESID 64 (K): CB 30.886 30.886 34.088 -3.202 RESID 64 (K): H 8.208 8.208 8.391 -0.183 RESID 65 (I): N 128.922 128.922 128.116 0.806 RESID 65 (I): HA 4.019 4.019 4.220 -0.201 RESID 65 (I): C 174.635 174.635 174.420 0.215 RESID 65 (I): CA 59.785 59.785 60.480 -0.695 RESID 65 (I): CB 35.970 35.970 38.897 -2.926 RESID 65 (I): H 8.626 8.626 8.778 -0.152 RESID 66 (D): N 127.369 127.369 129.375 -2.006 RESID 66 (D): C 174.467 174.467 175.647 -1.180 RESID 66 (D): CA 56.148 56.148 55.482 0.666 RESID 66 (D): CB 38.893 38.893 39.988 -1.095 RESID 66 (D): H 8.866 8.866 8.727 0.139 RESID 67 (D): N 113.944 113.944 112.966 0.978 RESID 67 (D): HA 4.070 4.070 4.092 -0.022 RESID 67 (D): C 174.427 174.427 175.398 -0.971 RESID 67 (D): CA 55.156 55.156 55.759 -0.603 RESID 67 (D): CB 40.421 40.421 40.956 -0.535 RESID 67 (D): H 8.434 8.434 8.711 -0.277 RESID 68 (K): N 119.956 119.956 118.250 1.706 RESID 68 (K): HA 4.572 4.572 4.599 -0.027 RESID 68 (K): C 174.040 174.040 175.652 -1.612 RESID 68 (K): CA 54.676 54.676 56.507 -1.831 RESID 68 (K): CB 35.489 35.489 33.665 1.824 RESID 68 (K): H 7.577 7.577 7.645 -0.068 RESID 69 (W): N 122.853 122.853 121.363 1.490 RESID 69 (W): HA 4.854 4.854 5.406 -0.552 RESID 69 (W): C 176.556 176.556 176.703 -0.147 RESID 69 (W): CA 56.882 56.882 56.401 0.481 RESID 69 (W): CB 28.888 28.888 31.350 -2.462 RESID 69 (W): H 8.687 8.687 8.558 0.129 RESID 70 (V): N 127.990 127.990 118.819 9.171 RESID 70 (V): HA 4.129 4.129 4.737 -0.608 RESID 70 (V): C 173.745 173.745 174.061 -0.316 RESID 70 (V): CA 62.587 62.587 60.188 2.399 RESID 70 (V): CB 34.259 34.259 35.516 -1.257 RESID 70 (V): H 9.547 9.547 8.720 0.827 RESID 71 (A): N 129.558 129.558 123.553 6.005 RESID 71 (A): HA 4.967 4.967 4.596 0.371 RESID 71 (A): C 176.223 176.223 175.510 0.713 RESID 71 (A): CA 50.761 50.761 52.194 -1.433 RESID 71 (A): CB 21.705 21.705 20.197 1.508 RESID 71 (A): H 8.255 8.255 8.465 -0.210 RESID 72 (D): N 111.587 111.587 122.593 -11.006 RESID 72 (D): HA 4.074 4.074 4.830 -0.756 RESID 72 (D): C 177.047 177.047 176.361 0.686 RESID 72 (D): CA 56.238 56.238 53.446 2.792 RESID 72 (D): CB 40.919 40.919 43.720 -2.801 RESID 72 (D): H 7.976 7.976 8.249 -0.273 RESID 73 (S): N 121.884 121.884 115.581 6.303 RESID 73 (S): HA 4.703 4.703 3.733 0.970 RESID 73 (S): C 174.737 174.737 175.342 -0.605 RESID 73 (S): CA 63.512 63.512 60.223 3.289 RESID 73 (S): CB 29.925 29.925 62.480 -32.554 RESID 73 (S): H 9.236 9.236 8.306 0.930 RESID 74 (D): N 120.812 120.812 120.272 0.540 RESID 74 (D): HA 4.228 4.228 4.659 -0.431 RESID 74 (D): C 178.633 178.633 177.782 0.851 RESID 74 (D): CA 57.903 57.903 55.591 2.312 RESID 74 (D): CB 40.768 40.768 40.612 0.156 RESID 74 (D): H 8.115 8.115 8.512 -0.397 RESID 75 (V): N 122.478 122.478 116.630 5.848 RESID 75 (V): HA 3.542 3.542 3.967 -0.425 RESID 75 (V): C 179.590 179.590 177.082 2.508 RESID 75 (V): CA 65.454 65.454 65.157 0.297 RESID 75 (V): CB 29.243 29.243 31.720 -2.477 RESID 75 (V): H 7.368 7.368 7.137 0.231 RESID 76 (I): N 118.682 118.682 120.564 -1.882 RESID 76 (I): HA 3.090 3.090 3.745 -0.655 RESID 76 (I): C 177.629 177.629 177.424 0.205 RESID 76 (I): CA 65.986 65.986 64.877 1.109 RESID 76 (I): CB 38.893 38.893 37.959 0.934 RESID 76 (I): H 8.717 8.717 7.413 1.304 RESID 77 (V): N 112.358 112.358 117.280 -4.922 RESID 77 (V): HA 3.644 3.644 3.803 -0.159 RESID 77 (V): C 178.463 178.463 177.698 0.765 RESID 77 (V): CA 66.791 66.791 64.864 1.927 RESID 77 (V): CB 30.486 30.486 31.918 -1.432 RESID 77 (V): H 7.923 7.923 7.051 0.872 RESID 78 (G): N 108.147 108.147 107.983 0.164 RESID 78 (G): C 176.557 176.557 175.542 1.015 RESID 78 (G): CA 46.996 46.996 46.885 0.111 RESID 78 (G): H 7.373 7.373 7.878 -0.505 RESID 79 (I): N 124.258 124.258 123.815 0.443 RESID 79 (I): HA 3.789 3.789 3.805 -0.016 RESID 79 (I): C 178.569 178.569 177.799 0.770 RESID 79 (I): CA 64.946 64.946 64.045 0.901 RESID 79 (I): H 7.900 7.900 7.338 0.562 RESID 80 (L): N 117.638 117.638 120.261 -2.623 RESID 80 (L): HA 3.721 3.721 4.009 -0.288 RESID 80 (L): C 178.708 178.708 179.295 -0.587 RESID 80 (L): CA 57.887 57.887 59.143 -1.256 RESID 80 (L): CB 41.708 41.708 40.980 0.728 RESID 80 (L): H 8.332 8.332 7.942 0.390 RESID 81 (E): N 117.844 117.844 118.394 -0.550 RESID 81 (E): HA 3.630 3.630 4.040 -0.410 RESID 81 (E): C 177.263 177.263 179.363 -2.100 RESID 81 (E): CA 58.441 58.441 59.303 -0.862 RESID 81 (E): CB 29.607 29.607 28.777 0.830 RESID 81 (E): H 7.444 7.444 8.109 -0.665 RESID 82 (E): N 117.032 117.032 119.033 -2.001 RESID 82 (E): HA 3.860 3.860 4.102 -0.242 RESID 82 (E): C 178.850 178.850 177.329 1.521 RESID 82 (E): CA 58.686 58.686 58.799 -0.113 RESID 82 (E): CB 29.866 29.866 29.768 0.098 RESID 82 (E): H 7.352 7.352 7.854 -0.502 RESID 83 (K): N 115.040 115.040 116.553 -1.513 RESID 83 (K): HA 4.012 4.012 4.526 -0.514 RESID 83 (K): C 176.701 176.701 175.705 0.996 RESID 83 (K): CA 57.068 57.068 54.380 2.688 RESID 83 (K): CB 33.157 33.157 32.515 0.642 RESID 83 (K): H 8.178 8.178 7.414 0.764 RESID 84 (N): N 115.812 115.812 120.717 -4.905 RESID 84 (N): HA 5.094 5.094 4.986 0.108 RESID 84 (N): CA 50.993 50.993 49.852 1.141 RESID 84 (N): H 7.568 7.568 7.570 -0.002 RESID 85 (P): HA 4.522 4.522 4.357 0.165 RESID 88 (P): HA 4.404 4.404 4.445 -0.041 RESID 88 (P): C 177.373 177.373 176.031 1.342 RESID 88 (P): CA 63.203 63.203 62.987 0.216 RESID 88 (P): CB 32.108 32.108 32.483 -0.375 RESID 89 (L): N 122.635 122.635 128.162 -5.527 RESID 89 (L): HA 4.527 4.527 4.642 -0.115 RESID 89 (L): C 175.965 175.965 175.507 0.458 RESID 89 (L): CA 53.265 53.265 54.629 -1.364 RESID 89 (L): CB 44.294 44.294 42.151 2.143 RESID 89 (L): H 9.718 9.718 8.260 1.458 RESID 90 (A): N 122.752 122.752 125.533 -2.781 RESID 90 (A): HA 4.026 4.026 4.686 -0.660 RESID 90 (A): C 177.874 177.874 176.821 1.053 RESID 90 (A): CA 53.715 53.715 51.286 2.429 RESID 90 (A): CB 18.560 18.560 18.606 -0.046 RESID 90 (A): H 7.170 7.170 8.146 -0.976 RESID 91 (T): N 122.865 122.865 115.954 6.911 RESID 91 (T): HA 4.369 4.369 4.694 -0.325 RESID 91 (T): CA 61.192 61.192 58.653 2.539 RESID 91 (T): H 8.714 8.714 7.819 0.895 RESID 92 (P): HA 5.148 5.148 4.829 0.319 RESID 93 (P): HA 4.065 4.065 4.329 -0.264 RESID 93 (P): C 178.504 178.504 178.095 0.409 RESID 93 (P): CA 65.229 65.229 62.263 2.966 RESID 93 (P): CB 31.823 31.823 32.240 -0.417 RESID 94 (E): N 117.719 117.719 118.957 -1.238 RESID 94 (E): HA 3.924 3.924 3.923 0.001 RESID 94 (E): C 177.340 177.340 178.524 -1.184 RESID 94 (E): CA 58.483 58.483 59.139 -0.656 RESID 94 (E): CB 27.860 27.860 29.087 -1.227 RESID 94 (E): H 9.612 9.612 8.347 1.265 RESID 95 (F): N 117.543 117.543 115.911 1.632 RESID 95 (F): HA 4.948 4.948 4.276 0.672 RESID 95 (F): C 175.509 175.509 177.433 -1.924 RESID 95 (F): CA 54.683 54.683 59.074 -4.391 RESID 95 (F): CB 40.003 40.003 37.657 2.346 RESID 95 (F): H 7.890 7.890 7.227 0.663 RESID 96 (A): N 119.931 119.931 121.664 -1.733 RESID 96 (A): HA 3.799 3.799 4.131 -0.332 RESID 96 (A): C 178.386 178.386 179.436 -1.050 RESID 96 (A): CA 55.419 55.419 55.158 0.261 RESID 96 (A): CB 18.822 18.822 18.013 0.809 RESID 96 (A): H 7.194 7.194 7.981 -0.787 RESID 97 (S): N 109.667 109.667 114.771 -5.104 RESID 97 (S): HA 4.510 4.510 4.299 0.211 RESID 97 (S): C 175.082 175.082 176.328 -1.246 RESID 97 (S): CA 57.679 57.679 61.295 -3.616 RESID 97 (S): CB 63.729 63.729 62.901 0.828 RESID 97 (S): H 8.379 8.379 7.731 0.648 RESID 98 (V): N 126.440 126.440 122.838 3.602 RESID 98 (V): HA 3.441 3.441 3.672 -0.231 RESID 98 (V): C 176.681 176.681 178.266 -1.585 RESID 98 (V): CA 64.899 64.899 66.064 -1.165 RESID 98 (V): CB 30.148 30.148 31.450 -1.302 RESID 98 (V): H 7.190 7.190 7.240 -0.050 RESID 99 (G): N 113.063 113.063 106.524 6.539 RESID 99 (G): C 177.175 177.175 175.949 1.226 RESID 99 (G): CA 45.430 45.430 47.491 -2.061 RESID 99 (G): H 8.628 8.628 8.479 0.149 RESID 100 (S): N 116.309 116.309 115.982 0.327 RESID 100 (S): HA 3.964 3.964 4.424 -0.460 RESID 100 (S): C 176.123 176.123 175.744 0.379 RESID 100 (S): CA 61.835 61.835 60.852 0.983 RESID 100 (S): CB 63.268 63.268 62.829 0.439 RESID 100 (S): H 7.899 7.899 8.089 -0.190 RESID 101 (K): N 119.823 119.823 121.569 -1.746 RESID 101 (K): HA 4.489 4.489 4.252 0.237 RESID 101 (K): C 178.306 178.306 178.088 0.218 RESID 101 (K): CA 55.992 55.992 58.718 -2.726 RESID 101 (K): CB 31.858 31.858 32.821 -0.963 RESID 101 (K): H 9.026 9.026 7.502 1.524 RESID 102 (I): N 123.208 123.208 120.380 2.828 RESID 102 (I): HA 4.196 4.196 3.890 0.306 RESID 102 (I): C 176.462 176.462 177.530 -1.068 RESID 102 (I): CA 66.851 66.851 64.647 2.204 RESID 102 (I): H 7.902 7.902 7.379 0.523 RESID 103 (F): N 119.708 119.708 120.289 -0.581 RESID 103 (F): CA 63.818 63.818 63.535 0.283 RESID 103 (F): H 9.664 9.664 8.348 1.316 RESID 104 (P): HA 3.815 3.815 4.176 -0.361 RESID 104 (P): C 179.640 179.640 178.549 1.091 RESID 104 (P): CA 65.727 65.727 65.022 0.705 RESID 104 (P): CB 30.011 30.011 31.014 -1.002 RESID 105 (S): N 113.094 113.094 115.839 -2.745 RESID 105 (S): HA 4.097 4.097 4.192 -0.095 RESID 105 (S): C 176.990 176.990 176.535 0.455 RESID 105 (S): CA 62.385 62.385 61.613 0.772 RESID 105 (S): H 7.191 7.191 7.638 -0.447 RESID 106 (F): N 128.207 128.207 118.067 10.140 RESID 106 (F): HA 4.336 4.336 4.473 -0.137 RESID 106 (F): C 174.640 174.640 176.993 -2.353 RESID 106 (F): CA 59.637 59.637 59.546 0.091 RESID 106 (F): CB 36.845 36.845 37.931 -1.086 RESID 106 (F): H 8.767 8.767 7.374 1.393 RESID 107 (V): N 122.668 122.668 121.382 1.286 RESID 107 (V): HA 1.926 1.926 3.428 -1.502 RESID 107 (V): C 177.013 177.013 177.520 -0.507 RESID 107 (V): CA 66.785 66.785 66.048 0.737 RESID 107 (V): CB 31.227 31.227 31.123 0.104 RESID 107 (V): H 7.656 7.656 6.966 0.690 RESID 108 (K): N 115.475 115.475 120.446 -4.971 RESID 108 (K): HA 3.670 3.670 3.922 -0.252 RESID 108 (K): C 179.042 179.042 179.329 -0.287 RESID 108 (K): CA 59.396 59.396 59.530 -0.134 RESID 108 (K): CB 32.539 32.539 32.319 0.220 RESID 108 (K): H 7.124 7.124 7.605 -0.481 RESID 109 (F): N 118.134 118.134 120.267 -2.133 RESID 109 (F): HA 4.685 4.685 4.206 0.479 RESID 109 (F): C 177.169 177.169 177.696 -0.527 RESID 109 (F): CA 57.809 57.809 61.107 -3.298 RESID 109 (F): CB 39.427 39.427 39.295 0.132 RESID 109 (F): H 7.239 7.239 8.093 -0.854 RESID 110 (L): N 121.378 121.378 114.480 6.898 RESID 110 (L): HA 2.948 2.948 4.306 -1.358 RESID 110 (L): C 176.756 176.756 177.120 -0.364 RESID 110 (L): CA 57.958 57.958 57.391 0.568 RESID 110 (L): CB 40.379 40.379 41.469 -1.090 RESID 110 (L): H 8.673 8.673 8.010 0.663 RESID 111 (K): N 111.191 111.191 116.293 -5.102 RESID 111 (K): HA 3.684 3.684 4.054 -0.370 RESID 111 (K): C 175.985 175.985 176.056 -0.071 RESID 111 (K): CA 57.117 57.117 55.947 1.170 RESID 111 (K): CB 33.039 33.039 32.563 0.476 RESID 111 (K): H 7.099 7.099 7.466 -0.367 RESID 112 (S): N 114.765 114.765 115.093 -0.328 RESID 112 (S): HA 4.018 4.018 4.534 -0.516 RESID 112 (S): C 176.588 176.588 173.644 2.944 RESID 112 (S): CA 58.864 58.864 57.494 1.370 RESID 112 (S): CB 62.564 62.564 64.406 -1.843 RESID 112 (S): H 6.943 6.943 7.495 -0.552 RESID 113 (K): N 128.239 128.239 124.411 3.828 RESID 113 (K): HA 4.578 4.578 4.512 0.066 RESID 113 (K): C 175.235 175.235 175.765 -0.530 RESID 113 (K): CA 54.420 54.420 55.427 -1.007 RESID 113 (K): CB 32.703 32.703 32.552 0.151 RESID 113 (K): H 8.918 8.918 8.587 0.331 RESID 114 (D): N 120.988 120.988 122.506 -1.518 RESID 114 (D): HA 5.075 5.075 4.804 0.271 RESID 114 (D): CA 50.164 50.164 52.755 -2.591 RESID 114 (D): H 7.975 7.975 7.844 0.131 RESID 115 (P): HA 4.462 4.462 4.469 -0.007 RESID 115 (P): C 177.103 177.103 176.261 0.842 RESID 115 (P): CA 63.487 63.487 63.136 0.351 RESID 115 (P): CB 32.451 32.451 30.978 1.473 RESID 116 (N): N 115.697 115.697 121.604 -5.907 RESID 116 (N): HA 4.930 4.930 4.733 0.197 RESID 116 (N): C 175.666 175.666 175.389 0.277 RESID 116 (N): CA 52.966 52.966 52.700 0.266 RESID 116 (N): CB 39.101 39.101 38.348 0.753 RESID 116 (N): H 8.319 8.319 8.230 0.089 RESID 117 (D): N 118.852 118.852 121.814 -2.962 RESID 117 (D): HA 4.291 4.291 4.474 -0.183 RESID 117 (D): CA 54.398 54.398 57.160 -2.762 RESID 117 (D): H 7.623 7.623 7.829 -0.206 RESID 118 (G): N 108.732 108.732 106.391 2.341 RESID 118 (G): C 176.672 176.672 175.648 1.024 RESID 118 (G): CA 45.699 45.699 47.153 -1.454 RESID 118 (G): H 8.589 8.589 8.766 -0.177 RESID 119 (T): N 116.328 116.328 117.165 -0.837 RESID 119 (T): HA 3.826 3.826 3.885 -0.059 RESID 119 (T): C 179.237 179.237 175.490 3.747 RESID 119 (T): CA 65.725 65.725 66.125 -0.400 RESID 119 (T): CB 69.060 69.060 68.812 0.248 RESID 119 (T): H 8.827 8.827 7.697 1.130 RESID 120 (E): N 127.137 127.137 121.870 5.267 RESID 120 (E): HA 2.222 2.222 2.843 -0.621 RESID 120 (E): C 177.416 177.416 178.253 -0.837 RESID 120 (E): CA 59.576 59.576 59.177 0.399 RESID 120 (E): H 8.719 8.719 8.130 0.589 RESID 121 (Q): N 117.420 117.420 117.986 -0.566 RESID 121 (Q): HA 4.233 4.233 4.019 0.214 RESID 121 (Q): C 178.081 178.081 178.113 -0.032 RESID 121 (Q): CA 59.728 59.728 58.139 1.589 RESID 121 (Q): CB 27.025 27.025 28.539 -1.514 RESID 121 (Q): H 7.778 7.778 7.584 0.194 RESID 122 (A): N 121.070 121.070 123.778 -2.708 RESID 122 (A): HA 4.063 4.063 3.976 0.087 RESID 122 (A): C 180.410 180.410 179.061 1.349 RESID 122 (A): CA 55.013 55.013 55.259 -0.246 RESID 122 (A): CB 18.039 18.039 18.149 -0.110 RESID 122 (A): H 7.773 7.773 7.749 0.024 RESID 123 (L): N 118.605 118.605 118.820 -0.215 RESID 123 (L): HA 4.067 4.067 3.862 0.205 RESID 123 (L): C 178.651 178.651 178.943 -0.292 RESID 123 (L): CA 57.624 57.624 57.447 0.177 RESID 123 (L): CB 40.392 40.392 40.912 -0.520 RESID 123 (L): H 7.185 7.185 7.447 -0.262 RESID 124 (L): N 120.280 120.280 119.940 0.340 RESID 124 (L): HA 3.960 3.960 4.170 -0.210 RESID 124 (L): C 179.228 179.228 179.063 0.165 RESID 124 (L): CA 58.625 58.625 58.406 0.219 RESID 124 (L): CB 41.753 41.753 41.890 -0.137 RESID 124 (L): H 8.513 8.513 7.558 0.955 RESID 125 (E): N 118.247 118.247 117.715 0.532 RESID 125 (E): HA 3.941 3.941 4.167 -0.226 RESID 125 (E): C 176.250 176.250 179.462 -3.212 RESID 125 (E): CA 59.513 59.513 59.097 0.416 RESID 125 (E): CB 32.896 32.896 29.261 3.635 RESID 125 (E): H 8.398 8.398 8.293 0.105 RESID 126 (E): N 118.526 118.526 120.103 -1.577 RESID 126 (E): HA 4.661 4.661 4.248 0.413 RESID 126 (E): C 180.722 180.722 179.276 1.446 RESID 126 (E): CA 58.824 58.824 58.498 0.326 RESID 126 (E): CB 29.540 29.540 29.691 -0.151 RESID 126 (E): H 7.480 7.480 8.350 -0.870 RESID 127 (L): N 121.843 121.843 119.701 2.142 RESID 127 (L): HA 3.979 3.979 4.262 -0.283 RESID 127 (L): C 178.723 178.723 178.669 0.054 RESID 127 (L): CA 58.141 58.141 56.883 1.258 RESID 127 (L): CB 42.060 42.060 41.716 0.344 RESID 127 (L): H 8.580 8.580 8.179 0.401 RESID 128 (K): N 121.130 121.130 120.614 0.516 RESID 128 (K): HA 3.805 3.805 3.991 -0.186 RESID 128 (K): C 179.386 179.386 178.363 1.023 RESID 128 (K): CA 59.767 59.767 59.808 -0.041 RESID 128 (K): CB 32.086 32.086 32.277 -0.191 RESID 128 (K): H 9.034 9.034 7.986 1.048 RESID 129 (A): N 123.054 123.054 122.445 0.609 RESID 129 (A): HA 4.168 4.168 4.195 -0.027 RESID 129 (A): C 181.182 181.182 179.756 1.426 RESID 129 (A): CA 54.822 54.822 55.083 -0.261 RESID 129 (A): CB 17.462 17.462 18.170 -0.708 RESID 129 (A): H 7.878 7.878 7.611 0.267 RESID 130 (L): N 121.009 121.009 119.408 1.601 RESID 130 (L): HA 3.984 3.984 4.039 -0.055 RESID 130 (L): C 177.426 177.426 178.361 -0.935 RESID 130 (L): CA 57.653 57.653 57.816 -0.163 RESID 130 (L): CB 40.935 40.935 41.751 -0.816 RESID 130 (L): H 7.564 7.564 7.861 -0.297 RESID 131 (D): N 120.652 120.652 119.183 1.469 RESID 131 (D): HA 4.144 4.144 4.387 -0.243 RESID 131 (D): C 177.697 177.697 178.499 -0.802 RESID 131 (D): CA 59.192 59.192 58.291 0.901 RESID 131 (D): CB 44.040 44.040 40.753 3.287 RESID 131 (D): H 8.426 8.426 8.300 0.126 RESID 132 (G): N 102.718 102.718 106.573 -3.855 RESID 132 (G): C 176.694 176.694 176.366 0.328 RESID 132 (G): CA 46.864 46.864 47.098 -0.234 RESID 132 (G): H 8.349 8.349 7.978 0.371 RESID 133 (H): N 122.295 122.295 121.635 0.660 RESID 133 (H): HA 4.125 4.125 4.380 -0.255 RESID 133 (H): C 177.935 177.935 177.630 0.305 RESID 133 (H): CA 60.850 60.850 60.059 0.791 RESID 133 (H): CB 31.196 31.196 29.855 1.341 RESID 133 (H): H 7.856 7.856 7.898 -0.042 RESID 134 (L): N 119.514 119.514 119.307 0.207 RESID 134 (L): HA 4.213 4.213 3.981 0.232 RESID 134 (L): C 178.328 178.328 178.496 -0.168 RESID 134 (L): CA 56.394 56.394 57.904 -1.510 RESID 134 (L): CB 43.012 43.012 41.883 1.129 RESID 134 (L): H 8.257 8.257 8.540 -0.283 RESID 135 (K): N 119.999 119.999 117.608 2.391 RESID 135 (K): HA 2.763 2.763 3.991 -1.228 RESID 135 (K): C 176.746 176.746 177.787 -1.041 RESID 135 (K): CA 59.281 59.281 58.679 0.602 RESID 135 (K): CB 32.223 32.223 31.655 0.568 RESID 135 (K): H 7.679 7.679 7.364 0.315 RESID 136 (V): N 112.493 112.493 118.361 -5.868 RESID 136 (V): HA 3.730 3.730 3.705 0.025 RESID 136 (V): C 176.418 176.418 176.648 -0.230 RESID 136 (V): CA 62.940 62.940 63.983 -1.043 RESID 136 (V): CB 33.427 33.427 31.880 1.547 RESID 136 (V): H 6.428 6.428 7.434 -1.006 RESID 137 (H): N 117.159 117.159 115.594 1.565 RESID 137 (H): HA 4.490 4.490 4.734 -0.244 RESID 137 (H): C 172.863 172.863 176.429 -3.566 RESID 137 (H): CA 55.224 55.224 56.101 -0.877 RESID 137 (H): CB 29.640 29.640 32.414 -2.774 RESID 137 (H): H 8.040 8.040 7.618 0.422 RESID 138 (G): N 104.231 104.231 108.964 -4.733 RESID 138 (G): CA 44.931 44.931 44.793 0.138 RESID 138 (G): H 7.314 7.314 8.453 -1.139 RESID 139 (P): HA 4.655 4.655 4.383 0.272 RESID 139 (P): C 175.688 175.688 176.565 -0.877 RESID 139 (P): CA 64.247 64.247 62.368 1.879 RESID 139 (P): CB 34.522 34.522 32.326 2.196 RESID 140 (F): N 117.517 117.517 115.520 1.997 RESID 140 (F): HA 5.063 5.063 4.467 0.596 RESID 140 (F): C 176.165 176.165 177.933 -1.768 RESID 140 (F): CA 56.863 56.863 59.322 -2.459 RESID 140 (F): CB 38.670 38.670 39.292 -0.622 RESID 140 (F): H 8.326 8.326 7.981 0.345 RESID 141 (I): N 119.485 119.485 122.140 -2.655 RESID 141 (I): HA 5.563 5.563 3.594 1.969 RESID 141 (I): C 176.113 176.113 175.840 0.273 RESID 141 (I): CA 66.078 66.078 63.726 2.352 RESID 141 (I): CB 35.729 35.729 38.205 -2.476 RESID 141 (I): H 9.250 9.250 8.877 0.373 RESID 142 (A): N 117.432 117.432 118.630 -1.198 RESID 142 (A): HA 4.269 4.269 3.127 1.142 RESID 142 (A): C 177.145 177.145 177.194 -0.049 RESID 142 (A): CA 49.064 49.064 51.590 -2.526 RESID 142 (A): CB 19.320 19.320 18.739 0.581 RESID 142 (A): H 9.176 9.176 7.998 1.178 RESID 143 (G): N 111.518 111.518 106.039 5.479 RESID 143 (G): C 173.768 173.768 174.437 -0.669 RESID 143 (G): CA 45.621 45.621 45.889 -0.268 RESID 143 (G): H 7.535 7.535 8.068 -0.533 RESID 144 (E): N 121.721 121.721 119.366 2.355 RESID 144 (E): HA 3.996 3.996 4.373 -0.377 RESID 144 (E): C 176.140 176.140 176.445 -0.305 RESID 144 (E): CA 58.355 58.355 56.716 1.639 RESID 144 (E): CB 30.601 30.601 31.849 -1.248 RESID 144 (E): H 8.597 8.597 8.433 0.164 RESID 145 (K): N 116.857 116.857 117.478 -0.621 RESID 145 (K): HA 4.564 4.564 4.651 -0.087 RESID 145 (K): C 174.738 174.738 174.453 0.285 RESID 145 (K): CA 53.925 53.925 55.121 -1.196 RESID 145 (K): CB 34.238 34.238 34.429 -0.191 RESID 145 (K): H 7.804 7.804 7.779 0.025 RESID 146 (I): N 124.311 124.311 122.083 2.228 RESID 146 (I): HA 3.373 3.373 3.937 -0.564 RESID 146 (I): C 173.792 173.792 175.425 -1.633 RESID 146 (I): CA 60.869 60.869 62.773 -1.904 RESID 146 (I): CB 38.255 38.255 37.522 0.733 RESID 146 (I): H 7.642 7.642 8.236 -0.594 RESID 147 (T): N 115.527 115.527 120.440 -4.913 RESID 147 (T): HA 4.527 4.527 4.610 -0.083 RESID 147 (T): C 174.412 174.412 174.559 -0.147 RESID 147 (T): CA 60.360 60.360 59.969 0.391 RESID 147 (T): H 9.269 9.269 7.590 1.679 RESID 148 (A): N 122.973 122.973 124.805 -1.832 RESID 148 (A): HA 5.150 5.150 3.921 1.229 RESID 148 (A): C 178.112 178.112 179.059 -0.947 RESID 148 (A): CA 55.486 55.486 55.614 -0.128 RESID 148 (A): CB 18.679 18.679 18.329 0.350 RESID 148 (A): H 9.437 9.437 8.673 0.764 RESID 149 (V): N 118.259 118.259 118.081 0.178 RESID 149 (V): HA 4.539 4.539 3.679 0.860 RESID 149 (V): C 176.894 176.894 177.689 -0.795 RESID 149 (V): CA 65.622 65.622 66.283 -0.661 RESID 149 (V): CB 31.234 31.234 31.488 -0.254 RESID 149 (V): H 8.323 8.323 8.173 0.150 RESID 150 (D): N 120.174 120.174 120.648 -0.474 RESID 150 (D): HA 4.679 4.679 4.621 0.058 RESID 150 (D): C 177.676 177.676 178.810 -1.134 RESID 150 (D): CA 57.495 57.495 57.433 0.062 RESID 150 (D): H 7.439 7.439 8.040 -0.601 RESID 151 (L): N 114.948 114.948 119.471 -4.523 RESID 151 (L): HA 4.034 4.034 4.024 0.010 RESID 151 (L): C 176.209 176.209 179.361 -3.152 RESID 151 (L): CA 56.065 56.065 57.904 -1.839 RESID 151 (L): CB 38.974 38.974 41.891 -2.917 RESID 151 (L): H 7.155 7.155 7.679 -0.524 RESID 152 (S): N 108.625 108.625 114.275 -5.650 RESID 152 (S): HA 4.075 4.075 4.335 -0.260 RESID 152 (S): C 177.938 177.938 176.520 1.418 RESID 152 (S): CA 59.097 59.097 62.309 -3.212 RESID 152 (S): CB 63.736 63.736 63.364 0.372 RESID 152 (S): H 7.483 7.483 8.041 -0.558 RESID 153 (L): N 119.508 119.508 122.106 -2.598 RESID 153 (L): HA 3.650 3.650 4.839 -1.189 RESID 153 (L): C 179.297 179.297 177.561 1.736 RESID 153 (L): CA 57.196 57.196 56.609 0.586 RESID 153 (L): CB 42.440 42.440 42.061 0.379 RESID 153 (L): H 8.230 8.230 7.650 0.580 RESID 154 (A): N 120.719 120.719 122.737 -2.018 RESID 154 (A): HA 4.195 4.195 4.352 -0.157 RESID 154 (A): CA 57.740 57.740 57.271 0.469 RESID 154 (A): H 8.794 8.794 8.640 0.154 RESID 155 (P): HA 4.404 4.404 4.227 0.177 RESID 155 (P): C 178.910 178.910 178.180 0.730 RESID 155 (P): CA 66.174 66.174 64.589 1.585 RESID 155 (P): CB 33.708 33.708 30.992 2.716 RESID 156 (K): N 113.941 113.941 118.765 -4.824 RESID 156 (K): HA 3.796 3.796 4.269 -0.473 RESID 156 (K): C 178.308 178.308 178.884 -0.576 RESID 156 (K): CA 60.006 60.006 58.634 1.372 RESID 156 (K): CB 33.227 33.227 32.455 0.773 RESID 156 (K): H 6.614 6.614 7.772 -1.158 RESID 157 (L): N 118.447 118.447 120.362 -1.915 RESID 157 (L): HA 4.158 4.158 3.759 0.399 RESID 157 (L): C 177.812 177.812 178.637 -0.825 RESID 157 (L): CA 57.313 57.313 57.587 -0.274 RESID 157 (L): CB 41.238 41.238 41.613 -0.375 RESID 157 (L): H 8.666 8.666 7.792 0.874 RESID 158 (Y): N 120.992 120.992 120.996 -0.004 RESID 158 (Y): HA 4.526 4.526 4.265 0.261 RESID 158 (Y): C 176.573 176.573 177.530 -0.957 RESID 158 (Y): CA 60.699 60.699 62.121 -1.422 RESID 158 (Y): CB 38.360 38.360 38.712 -0.351 RESID 158 (Y): H 8.222 8.222 7.856 0.366 RESID 159 (H): N 117.511 117.511 118.220 -0.709 RESID 159 (H): HA 4.961 4.961 3.966 0.995 RESID 159 (H): C 176.233 176.233 177.719 -1.486 RESID 159 (H): CA 62.362 62.362 58.357 4.005 RESID 159 (H): CB 33.064 33.064 29.913 3.151 RESID 159 (H): H 7.894 7.894 7.904 -0.010 RESID 160 (L): N 118.595 118.595 121.907 -3.312 RESID 160 (L): HA 3.924 3.924 4.123 -0.199 RESID 160 (L): C 181.631 181.631 178.091 3.540 RESID 160 (L): CA 58.364 58.364 58.725 -0.361 RESID 160 (L): CB 42.742 42.742 41.825 0.917 RESID 160 (L): H 7.473 7.473 8.376 -0.903 RESID 161 (E): N 118.293 118.293 118.386 -0.093 RESID 161 (E): HA 3.939 3.939 4.007 -0.068 RESID 161 (E): C 180.563 180.563 179.127 1.436 RESID 161 (E): CA 59.923 59.923 59.335 0.588 RESID 161 (E): CB 29.495 29.495 29.670 -0.175 RESID 161 (E): H 8.316 8.316 7.641 0.675 RESID 162 (V): N 119.129 119.129 119.508 -0.379 RESID 162 (V): HA 3.513 3.513 3.585 -0.072 RESID 162 (V): C 179.398 179.398 177.951 1.447 RESID 162 (V): CA 65.808 65.808 66.512 -0.704 RESID 162 (V): CB 32.958 32.958 31.648 1.310 RESID 162 (V): H 8.397 8.397 7.500 0.897 RESID 163 (A): N 120.742 120.742 121.308 -0.566 RESID 163 (A): HA 4.206 4.206 4.238 -0.032 RESID 163 (A): C 180.515 180.515 179.511 1.004 RESID 163 (A): CA 55.827 55.827 54.980 0.847 RESID 163 (A): CB 17.682 17.682 19.073 -1.391 RESID 163 (A): H 9.277 9.277 7.885 1.392 RESID 164 (L): N 115.458 115.458 119.640 -4.182 RESID 164 (L): HA 4.109 4.109 4.343 -0.234 RESID 164 (L): C 181.204 181.204 178.842 2.362 RESID 164 (L): CA 58.640 58.640 57.499 1.141 RESID 164 (L): CB 39.383 39.383 41.901 -2.518 RESID 164 (L): H 8.525 8.525 8.511 0.014 RESID 165 (G): N 107.554 107.554 105.781 1.773 RESID 165 (G): C 174.685 174.685 175.680 -0.995 RESID 165 (G): CA 47.944 47.944 47.096 0.848 RESID 165 (G): H 7.708 7.708 7.863 -0.155 RESID 166 (H): N 117.417 117.417 120.693 -3.276 RESID 166 (H): C 176.322 176.322 176.512 -0.190 RESID 166 (H): CA 59.279 59.279 58.655 0.624 RESID 166 (H): CB 30.116 30.116 30.284 -0.168 RESID 166 (H): H 7.736 7.736 7.612 0.124 RESID 167 (F): N 112.250 112.250 118.760 -6.510 RESID 167 (F): HA 4.102 4.102 4.452 -0.350 RESID 167 (F): C 176.903 176.903 175.918 0.985 RESID 167 (F): CA 61.180 61.180 59.970 1.210 RESID 167 (F): CB 38.985 38.985 40.882 -1.897 RESID 167 (F): H 8.760 8.760 8.066 0.694 RESID 168 (K): N 113.086 113.086 118.390 -5.304 RESID 168 (K): HA 4.519 4.519 4.265 0.254 RESID 168 (K): C 174.898 174.898 175.028 -0.130 RESID 168 (K): CA 54.591 54.591 55.251 -0.660 RESID 168 (K): CB 33.979 33.979 32.757 1.222 RESID 168 (K): H 7.000 7.000 7.840 -0.840 RESID 169 (N): N 117.959 117.959 119.409 -1.450 RESID 169 (N): HA 4.655 4.655 4.743 -0.088 RESID 169 (N): C 173.795 173.795 174.771 -0.976 RESID 169 (N): CA 54.057 54.057 54.355 -0.298 RESID 169 (N): CB 37.434 37.434 38.802 -1.368 RESID 169 (N): H 7.102 7.102 8.414 -1.312 RESID 170 (W): N 121.790 121.790 129.397 -7.607 RESID 170 (W): HA 5.407 5.407 4.952 0.455 RESID 170 (W): CA 56.113 56.113 54.524 1.589 RESID 170 (W): H 7.586 7.586 8.601 -1.015 RESID 171 (P): HA 4.836 4.836 4.513 0.323 RESID 172 (I): N 119.720 119.720 121.047 -1.327 RESID 172 (I): HA 4.198 4.198 3.627 0.571 RESID 172 (I): H 7.789 7.789 8.308 -0.519 RESID 173 (P): HA 4.047 4.047 4.373 -0.326 RESID 173 (P): C 176.498 176.498 176.894 -0.396 RESID 173 (P): CA 63.599 63.599 61.912 1.687 RESID 173 (P): CB 32.556 32.556 32.364 0.192 RESID 174 (D): N 119.281 119.281 117.630 1.651 RESID 174 (D): HA 3.941 3.941 4.348 -0.407 RESID 174 (D): C 175.920 175.920 176.483 -0.563 RESID 174 (D): CA 55.465 55.465 55.892 -0.427 RESID 174 (D): CB 40.391 40.391 40.059 0.332 RESID 174 (D): H 7.762 7.762 8.594 -0.832 RESID 175 (N): N 112.280 112.280 117.301 -5.021 RESID 175 (N): HA 4.434 4.434 4.593 -0.159 RESID 175 (N): C 176.651 176.651 175.844 0.807 RESID 175 (N): CA 53.285 53.285 54.065 -0.780 RESID 175 (N): CB 36.894 36.894 38.572 -1.678 RESID 175 (N): H 7.679 7.679 8.202 -0.523 RESID 176 (L): N 125.607 125.607 120.312 5.295 RESID 176 (L): HA 4.540 4.540 4.818 -0.278 RESID 176 (L): C 176.867 176.867 176.257 0.610 RESID 176 (L): CA 52.495 52.495 53.457 -0.962 RESID 176 (L): CB 38.112 38.112 41.216 -3.104 RESID 176 (L): H 7.607 7.607 7.705 -0.098 RESID 177 (T): N 110.739 110.739 118.293 -7.554 RESID 177 (T): HA 3.445 3.445 3.925 -0.480 RESID 177 (T): C 176.685 176.685 175.820 0.865 RESID 177 (T): CA 65.191 65.191 65.981 -0.790 RESID 177 (T): CB 68.505 68.505 68.561 -0.057 RESID 177 (T): H 7.488 7.488 8.254 -0.766 RESID 178 (H): N 122.244 122.244 119.240 3.004 RESID 178 (H): HA 4.171 4.171 4.437 -0.266 RESID 178 (H): C 178.859 178.859 177.764 1.095 RESID 178 (H): CA 59.568 59.568 60.154 -0.586 RESID 178 (H): CB 28.247 28.247 29.533 -1.286 RESID 178 (H): H 9.053 9.053 8.241 0.812 RESID 179 (V): N 123.441 123.441 120.110 3.331 RESID 179 (V): HA 3.423 3.423 3.796 -0.373 RESID 179 (V): C 176.945 176.945 177.376 -0.431 RESID 179 (V): CA 66.972 66.972 66.039 0.933 RESID 179 (V): CB 31.530 31.530 31.820 -0.290 RESID 179 (V): H 8.326 8.326 7.739 0.587 RESID 180 (L): N 118.738 118.738 121.615 -2.877 RESID 180 (L): HA 3.832 3.832 4.010 -0.178 RESID 180 (L): C 179.703 179.703 178.180 1.523 RESID 180 (L): CA 58.392 58.392 58.090 0.302 RESID 180 (L): CB 40.831 40.831 41.697 -0.866 RESID 180 (L): H 8.101 8.101 8.323 -0.222 RESID 181 (N): N 118.392 118.392 116.913 1.479 RESID 181 (N): HA 4.211 4.211 4.427 -0.216 RESID 181 (N): C 176.060 176.060 177.884 -1.824 RESID 181 (N): CA 56.132 56.132 55.687 0.445 RESID 181 (N): CB 38.629 38.629 38.265 0.364 RESID 181 (N): H 7.792 7.792 8.313 -0.521 RESID 182 (Y): N 123.053 123.053 122.791 0.262 RESID 182 (Y): HA 4.108 4.108 4.134 -0.026 RESID 182 (Y): C 176.505 176.505 177.422 -0.917 RESID 182 (Y): CA 60.637 60.637 61.689 -1.052 RESID 182 (Y): CB 40.559 40.559 38.554 2.005 RESID 182 (Y): H 7.791 7.791 7.689 0.102 RESID 183 (I): N 115.660 115.660 119.678 -4.018 RESID 183 (I): HA 4.360 4.360 3.447 0.913 RESID 183 (I): C 178.560 178.560 177.215 1.345 RESID 183 (I): CA 65.564 65.564 62.476 3.088 RESID 183 (I): CB 37.001 37.001 37.782 -0.781 RESID 183 (I): H 8.047 8.047 8.123 -0.076 RESID 184 (K): N 118.817 118.817 119.768 -0.951 RESID 184 (K): HA 3.193 3.193 3.877 -0.684 RESID 184 (K): C 179.627 179.627 179.097 0.530 RESID 184 (K): CA 59.318 59.318 60.018 -0.700 RESID 184 (K): CB 31.946 31.946 32.157 -0.211 RESID 184 (K): H 7.138 7.138 7.780 -0.642 RESID 185 (L): N 119.945 119.945 119.339 0.606 RESID 185 (L): HA 4.546 4.546 4.046 0.500 RESID 185 (L): C 179.984 179.984 178.576 1.408 RESID 185 (L): CA 57.394 57.394 57.305 0.089 RESID 185 (L): CB 42.484 42.484 42.152 0.332 RESID 185 (L): H 7.714 7.714 7.619 0.095 RESID 186 (L): N 119.830 119.830 118.244 1.586 RESID 186 (L): HA 3.676 3.676 3.823 -0.147 RESID 186 (L): C 173.819 173.819 178.445 -4.626 RESID 186 (L): CA 57.337 57.337 57.165 0.172 RESID 186 (L): CB 42.114 42.114 41.924 0.190 RESID 186 (L): H 8.136 8.136 7.601 0.535 RESID 187 (F): N 114.822 114.822 117.920 -3.098 RESID 187 (F): HA 3.792 3.792 3.335 0.457 RESID 187 (F): C 176.955 176.955 176.421 0.534 RESID 187 (F): CA 55.108 55.108 60.417 -5.309 RESID 187 (F): CB 35.306 35.306 39.361 -4.055 RESID 187 (F): H 8.383 8.383 7.719 0.664 RESID 188 (S): N 110.000 110.000 114.162 -4.162 RESID 188 (S): HA 4.315 4.315 4.401 -0.086 RESID 188 (S): C 174.521 174.521 173.495 1.026 RESID 188 (S): CA 58.577 58.577 57.145 1.432 RESID 188 (S): CB 64.097 64.097 62.076 2.021 RESID 188 (S): H 7.224 7.224 7.731 -0.507 RESID 189 (R): N 122.611 122.611 123.865 -1.254 RESID 189 (R): HA 4.161 4.161 4.593 -0.432 RESID 189 (R): C 174.047 174.047 176.070 -2.023 RESID 189 (R): CA 57.181 57.181 54.735 2.446 RESID 189 (R): CB 31.192 31.192 32.481 -1.289 RESID 189 (R): H 7.250 7.250 7.538 -0.288 RESID 190 (E): N 125.134 125.134 124.325 0.809 RESID 190 (E): HA 3.858 3.858 3.918 -0.060 RESID 190 (E): C 178.013 178.013 178.067 -0.054 RESID 190 (E): CA 59.803 59.803 60.347 -0.544 RESID 190 (E): CB 29.301 29.301 29.594 -0.293 RESID 190 (E): H 9.003 9.003 8.831 0.172 RESID 191 (S): N 112.425 112.425 114.919 -2.494 RESID 191 (S): HA 3.728 3.728 4.141 -0.413 RESID 191 (S): C 175.915 175.915 176.536 -0.621 RESID 191 (S): CA 60.694 60.694 61.268 -0.574 RESID 191 (S): H 8.447 8.447 8.414 0.033 RESID 192 (F): N 126.030 126.030 121.823 4.207 RESID 192 (F): HA 3.455 3.455 4.233 -0.778 RESID 192 (F): C 176.537 176.537 176.639 -0.102 RESID 192 (F): CA 62.399 62.399 60.809 1.590 RESID 192 (F): CB 40.570 40.570 38.910 1.660 RESID 192 (F): H 6.843 6.843 8.174 -1.331 RESID 193 (K): N 118.657 118.657 118.263 0.394 RESID 193 (K): HA 3.584 3.584 3.770 -0.186 RESID 193 (K): C 179.194 179.194 179.272 -0.078 RESID 193 (K): CA 60.325 60.325 59.147 1.178 RESID 193 (K): CB 32.268 32.268 32.355 -0.087 RESID 193 (K): H 8.176 8.176 8.096 0.080 RESID 194 (K): N 113.957 113.957 118.459 -4.502 RESID 194 (K): HA 3.999 3.999 4.046 -0.047 RESID 194 (K): C 177.508 177.508 177.574 -0.066 RESID 194 (K): CA 58.029 58.029 58.736 -0.707 RESID 194 (K): CB 33.705 33.705 32.638 1.067 RESID 194 (K): H 7.980 7.980 7.722 0.258 RESID 195 (T): N 105.020 105.020 107.924 -2.904 RESID 195 (T): HA 4.135 4.135 4.335 -0.200 RESID 195 (T): C 172.172 172.172 174.830 -2.658 RESID 195 (T): CA 60.781 60.781 61.638 -0.857 RESID 195 (T): CB 70.416 70.416 69.406 1.010 RESID 195 (T): H 6.915 6.915 7.647 -0.732 RESID 196 (R): N 120.967 120.967 121.704 -0.737 RESID 196 (R): HA 3.633 3.633 3.977 -0.344 RESID 196 (R): C 174.829 174.829 175.977 -1.148 RESID 196 (R): CA 54.929 54.929 56.003 -1.074 RESID 196 (R): CB 29.579 29.579 30.382 -0.803 RESID 196 (R): H 6.840 6.840 7.128 -0.288 RESID 197 (A): N 125.988 125.988 126.455 -0.467 RESID 197 (A): HA 3.620 3.620 4.388 -0.768 RESID 197 (A): C 176.655 176.655 177.112 -0.457 RESID 197 (A): CA 49.903 49.903 51.974 -2.071 RESID 197 (A): CB 19.320 19.320 20.371 -1.051 RESID 197 (A): H 8.141 8.141 8.348 -0.207 RESID 198 (A): N 125.248 125.248 124.614 0.634 RESID 198 (A): HA 4.036 4.036 4.322 -0.286 RESID 198 (A): C 178.829 178.829 178.072 0.757 RESID 198 (A): CA 52.408 52.408 52.321 0.087 RESID 198 (A): CB 18.181 18.181 19.272 -1.091 RESID 198 (A): H 9.117 9.117 8.047 1.070 RESID 199 (E): N 125.038 125.038 124.434 0.604 RESID 199 (E): HA 4.177 4.177 3.899 0.278 RESID 199 (E): C 178.385 178.385 178.326 0.059 RESID 199 (E): CA 62.031 62.031 59.902 2.129 RESID 199 (E): CB 28.399 28.399 29.442 -1.043 RESID 199 (E): H 9.882 9.882 8.983 0.899 RESID 200 (E): N 114.747 114.747 117.123 -2.376 RESID 200 (E): HA 3.769 3.769 3.943 -0.174 RESID 200 (E): C 178.560 178.560 178.148 0.412 RESID 200 (E): CA 58.987 58.987 58.764 0.223 RESID 200 (E): CB 28.130 28.130 28.221 -0.091 RESID 200 (E): H 9.287 9.287 8.970 0.317 RESID 201 (H): N 121.036 121.036 117.502 3.534 RESID 201 (H): HA 4.659 4.659 4.643 0.016 RESID 201 (H): C 178.727 178.727 176.087 2.640 RESID 201 (H): CA 57.886 57.886 57.443 0.443 RESID 201 (H): CB 30.554 30.554 30.233 0.321 RESID 201 (H): H 7.402 7.402 7.325 0.077 RESID 202 (V): N 124.600 124.600 120.383 4.217 RESID 202 (V): HA 3.822 3.822 3.151 0.671 RESID 202 (V): CA 66.065 66.065 65.966 0.099 RESID 202 (V): CB 31.630 31.630 31.527 0.103 RESID 202 (V): H 7.602 7.602 7.354 0.248 RESID 203 (I): N 118.818 118.818 120.131 -1.313 RESID 203 (I): HA 4.718 4.718 3.612 1.106 RESID 203 (I): C 178.344 178.344 177.083 1.261 RESID 203 (I): CA 66.169 66.169 65.726 0.443 RESID 203 (I): CB 32.556 32.556 37.652 -5.096 RESID 203 (I): H 8.037 8.037 7.330 0.707 RESID 204 (A): N 119.499 119.499 120.046 -0.547 RESID 204 (A): HA 3.949 3.949 4.255 -0.306 RESID 204 (A): C 180.157 180.157 178.364 1.793 RESID 204 (A): CA 54.811 54.811 53.583 1.228 RESID 204 (A): CB 18.505 18.505 17.841 0.664 RESID 204 (A): H 7.783 7.783 7.954 -0.171 RESID 205 (G): N 103.052 103.052 107.259 -4.207 RESID 205 (G): C 176.036 176.036 175.471 0.565 RESID 205 (G): CA 46.224 46.224 45.405 0.819 RESID 205 (G): H 7.631 7.631 7.237 0.394 RESID 206 (W): N 118.700 118.700 121.106 -2.406 RESID 206 (W): HA 4.512 4.512 4.755 -0.243 RESID 206 (W): CA 58.953 58.953 56.630 2.323 RESID 206 (W): H 7.606 7.606 7.732 -0.126 RESID 208 (P): C 175.934 175.934 178.372 -2.438 RESID 208 (P): CA 64.682 64.682 65.093 -0.411 RESID 208 (P): CB 32.811 32.811 31.382 1.429 RESID 209 (K): N 115.918 115.918 118.858 -2.940 RESID 209 (K): HA 4.519 4.519 4.336 0.183 RESID 209 (K): H 7.627 7.627 7.527 0.100 RESID 210 (V): HA 3.551 3.551 3.680 -0.129 RESID 210 (V): C 179.017 179.017 177.787 1.230 RESID 211 (N): N 115.675 115.675 115.780 -0.105 RESID 211 (N): C 174.428 174.428 174.463 -0.035 RESID 211 (N): CA 52.521 52.521 53.486 -0.966 RESID 211 (N): CB 38.698 38.698 39.790 -1.092 RESID 211 (N): H 8.301 8.301 8.158 0.143 N HA C CA CB H RESID 3 (L): -1.165 -0.401 -0.040 1.516 -2.909 -0.100 RESID 4 (E): 1.928 0.811 -0.077 0.300 -0.371 -0.735 RESID 5 (I): -1.618 0.712 -0.366 -0.967 0.168 0.537 RESID 6 (C): -0.504 0.464 -0.395 -0.127 1.033 0.761 RESID 7 (V): -6.460 0.363 -1.625 -1.275 0.971 -0.298 RESID 8 (K): -0.070 -0.092 0.300 0.723 0.860 -1.375 RESID 9 (A): 1.868 0.017 -1.300 -0.923 0.274 0.455 RESID 10 (A): 0.838 -0.407 -2.181 0.774 -2.666 0.335 RESID 11 (V): 2.234 0.244 -0.212 0.834 -0.797 0.093 RESID 12 (G): 1.606 ----- 0.209 -0.177 ----- 0.184 RESID 13 (A): 0.052 0.010 ----- 0.628 ----- 0.132 RESID 14 (P): ----- -0.271 -0.593 0.686 2.094 ----- RESID 15 (N): -4.497 -0.139 -1.122 -1.120 -3.195 -0.144 RESID 16 (I): 4.551 -0.267 -1.084 -0.019 -2.505 0.912 RESID 17 (L): 5.118 -0.590 -2.259 1.494 0.214 -0.470 RESID 18 (G): 1.954 ----- -2.930 0.796 ----- -0.502 RESID 19 (D): -7.663 0.400 0.370 0.307 5.108 -0.154 RESID 20 (C): 3.902 -0.022 ----- 0.634 ----- 0.327 RESID 21 (P): ----- -0.351 2.837 0.279 0.461 ----- RESID 22 (F): 18.396 -0.730 2.478 4.167 -0.651 1.803 RESID 23 (C): 6.026 1.306 0.881 1.322 2.542 2.280 RESID 24 (Q): 3.150 0.670 1.885 1.481 ----- -0.322 RESID 25 (R): -0.524 -0.035 -2.114 ----- ----- -0.230 RESID 26 (V): -0.544 -0.289 -0.279 ----- ----- -0.206 RESID 27 (L): -0.586 -0.409 -0.439 ----- ----- 0.625 RESID 28 (L): -3.757 -0.381 0.020 ----- ----- 1.026 RESID 29 (S): 0.299 -0.414 -2.053 ----- ----- -0.407 RESID 30 (L): -3.488 -1.020 1.077 ----- ----- 0.349 RESID 31 (E): -1.734 0.903 3.470 0.447 -0.049 0.234 RESID 32 (E): 0.085 -0.163 0.379 0.851 -1.016 1.110 RESID 33 (K): -1.042 -0.167 -2.010 -0.616 0.915 -0.316 RESID 34 (K): 0.761 -0.123 -1.175 -0.075 -0.959 0.057 RESID 35 (I): 6.449 -0.097 ----- 0.036 ----- 0.713 RESID 36 (P): ----- -0.745 0.809 -0.722 0.281 ----- RESID 37 (Y): -7.230 0.621 -0.487 -0.306 0.226 -0.341 RESID 38 (K): 0.137 0.252 -0.093 -1.245 2.221 0.588 RESID 39 (S): 3.008 0.840 1.497 -1.731 ----- 0.364 RESID 40 (H): -1.935 0.002 4.079 -0.957 -2.373 0.887 RESID 41 (L): 2.022 -0.450 -0.648 -0.109 -1.884 0.166 RESID 42 (I): -1.145 -0.212 -0.545 -4.276 2.150 -0.021 RESID 43 (N): 0.106 -0.087 1.349 -1.867 -0.506 0.480 RESID 44 (L): 6.019 -0.358 1.077 0.884 -0.058 0.350 RESID 45 (G): 1.372 ----- -0.779 -0.136 ----- 0.097 RESID 46 (D): 0.992 -0.048 -2.382 -1.444 -2.123 -1.062 RESID 47 (K): 2.057 -0.349 ----- 1.214 ----- 0.175 RESID 48 (P): ----- 0.028 -0.038 -0.988 -0.002 ----- RESID 49 (Q): 5.632 -0.359 -0.149 -0.336 -0.758 0.187 RESID 50 (W): -6.412 -0.181 ----- -1.981 -2.374 -0.282 RESID 51 (F): 6.728 -0.870 -2.300 -0.908 -0.152 -2.315 RESID 52 (L): 1.086 -0.575 0.288 -1.186 -0.755 -0.476 RESID 53 (E): -3.432 -0.233 -1.030 -0.522 -0.080 -0.674 RESID 54 (I): -1.406 -0.003 -0.640 -6.245 3.069 -0.516 RESID 55 (S): -3.572 -0.298 ----- -2.669 ----- -0.752 RESID 56 (P): ----- -0.232 1.069 0.406 -0.064 ----- RESID 57 (E): -2.283 -0.249 0.038 0.090 -0.060 -0.066 RESID 58 (G): 1.100 ----- -0.933 0.317 ----- 0.547 RESID 59 (K): -0.557 -0.291 0.266 0.463 1.163 -1.062 RESID 60 (V): -7.762 -0.210 ----- -1.708 ----- 0.449 RESID 61 (P): ----- 0.316 -0.300 -1.262 ----- ----- RESID 62 (V): -6.629 -0.478 0.023 -0.345 -0.311 -0.541 RESID 63 (V): 3.406 0.513 -1.290 -0.121 2.675 0.249 RESID 64 (K): 2.297 -0.517 -0.277 0.145 -3.202 -0.183 RESID 65 (I): 0.806 -0.201 0.215 -0.695 -2.926 -0.152 RESID 66 (D): -2.006 ----- -1.180 0.666 -1.095 0.139 RESID 67 (D): 0.978 -0.022 -0.971 -0.603 -0.535 -0.277 RESID 68 (K): 1.706 -0.027 -1.612 -1.831 1.824 -0.068 RESID 69 (W): 1.490 -0.552 -0.147 0.481 -2.462 0.129 RESID 70 (V): 9.171 -0.608 -0.316 2.399 -1.257 0.827 RESID 71 (A): 6.005 0.371 0.713 -1.433 1.508 -0.210 RESID 72 (D): -11.006 -0.756 0.686 2.792 -2.801 -0.273 RESID 73 (S): 6.303 0.970 -0.605 3.289 -32.554 0.930 RESID 74 (D): 0.540 -0.431 0.851 2.312 0.156 -0.397 RESID 75 (V): 5.848 -0.425 2.508 0.297 -2.477 0.231 RESID 76 (I): -1.882 -0.655 0.205 1.109 0.934 1.304 RESID 77 (V): -4.922 -0.159 0.765 1.927 -1.432 0.872 RESID 78 (G): 0.164 ----- 1.015 0.111 ----- -0.505 RESID 79 (I): 0.443 -0.016 0.770 0.901 ----- 0.562 RESID 80 (L): -2.623 -0.288 -0.587 -1.256 0.728 0.390 RESID 81 (E): -0.550 -0.410 -2.100 -0.862 0.830 -0.665 RESID 82 (E): -2.001 -0.242 1.521 -0.113 0.098 -0.502 RESID 83 (K): -1.513 -0.514 0.996 2.688 0.642 0.764 RESID 84 (N): -4.905 0.108 ----- 1.141 ----- -0.002 RESID 85 (P): ----- 0.165 ----- ----- ----- ----- RESID 88 (P): ----- -0.041 1.342 0.216 -0.375 ----- RESID 89 (L): -5.527 -0.115 0.458 -1.364 2.143 1.458 RESID 90 (A): -2.781 -0.660 1.053 2.429 -0.046 -0.976 RESID 91 (T): 6.911 -0.325 ----- 2.539 ----- 0.895 RESID 92 (P): ----- 0.319 ----- ----- ----- ----- RESID 93 (P): ----- -0.264 0.409 2.966 -0.417 ----- RESID 94 (E): -1.238 0.001 -1.184 -0.656 -1.227 1.265 RESID 95 (F): 1.632 0.672 -1.924 -4.391 2.346 0.663 RESID 96 (A): -1.733 -0.332 -1.050 0.261 0.809 -0.787 RESID 97 (S): -5.104 0.211 -1.246 -3.616 0.828 0.648 RESID 98 (V): 3.602 -0.231 -1.585 -1.165 -1.302 -0.050 RESID 99 (G): 6.539 ----- 1.226 -2.061 ----- 0.149 RESID 100 (S): 0.327 -0.460 0.379 0.983 0.439 -0.190 RESID 101 (K): -1.746 0.237 0.218 -2.726 -0.963 1.524 RESID 102 (I): 2.828 0.306 -1.068 2.204 ----- 0.523 RESID 103 (F): -0.581 ----- ----- 0.283 ----- 1.316 RESID 104 (P): ----- -0.361 1.091 0.705 -1.002 ----- RESID 105 (S): -2.745 -0.095 0.455 0.772 ----- -0.447 RESID 106 (F): 10.140 -0.137 -2.353 0.091 -1.086 1.393 RESID 107 (V): 1.286 -1.502 -0.507 0.737 0.104 0.690 RESID 108 (K): -4.971 -0.252 -0.287 -0.134 0.220 -0.481 RESID 109 (F): -2.133 0.479 -0.527 -3.298 0.132 -0.854 RESID 110 (L): 6.898 -1.358 -0.364 0.568 -1.090 0.663 RESID 111 (K): -5.102 -0.370 -0.071 1.170 0.476 -0.367 RESID 112 (S): -0.328 -0.516 2.944 1.370 -1.843 -0.552 RESID 113 (K): 3.828 0.066 -0.530 -1.007 0.151 0.331 RESID 114 (D): -1.518 0.271 ----- -2.591 ----- 0.131 RESID 115 (P): ----- -0.007 0.842 0.351 1.473 ----- RESID 116 (N): -5.907 0.197 0.277 0.266 0.753 0.089 RESID 117 (D): -2.962 -0.183 ----- -2.762 ----- -0.206 RESID 118 (G): 2.341 ----- 1.024 -1.454 ----- -0.177 RESID 119 (T): -0.837 -0.059 3.747 -0.400 0.248 1.130 RESID 120 (E): 5.267 -0.621 -0.837 0.399 ----- 0.589 RESID 121 (Q): -0.566 0.214 -0.032 1.589 -1.514 0.194 RESID 122 (A): -2.708 0.087 1.349 -0.246 -0.110 0.024 RESID 123 (L): -0.215 0.205 -0.292 0.177 -0.520 -0.262 RESID 124 (L): 0.340 -0.210 0.165 0.219 -0.137 0.955 RESID 125 (E): 0.532 -0.226 -3.212 0.416 3.635 0.105 RESID 126 (E): -1.577 0.413 1.446 0.326 -0.151 -0.870 RESID 127 (L): 2.142 -0.283 0.054 1.258 0.344 0.401 RESID 128 (K): 0.516 -0.186 1.023 -0.041 -0.191 1.048 RESID 129 (A): 0.609 -0.027 1.426 -0.261 -0.708 0.267 RESID 130 (L): 1.601 -0.055 -0.935 -0.163 -0.816 -0.297 RESID 131 (D): 1.469 -0.243 -0.802 0.901 3.287 0.126 RESID 132 (G): -3.855 ----- 0.328 -0.234 ----- 0.371 RESID 133 (H): 0.660 -0.255 0.305 0.791 1.341 -0.042 RESID 134 (L): 0.207 0.232 -0.168 -1.510 1.129 -0.283 RESID 135 (K): 2.391 -1.228 -1.041 0.602 0.568 0.315 RESID 136 (V): -5.868 0.025 -0.230 -1.043 1.547 -1.006 RESID 137 (H): 1.565 -0.244 -3.566 -0.877 -2.774 0.422 RESID 138 (G): -4.733 ----- ----- 0.138 ----- -1.139 RESID 139 (P): ----- 0.272 -0.877 1.879 2.196 ----- RESID 140 (F): 1.997 0.596 -1.768 -2.459 -0.622 0.345 RESID 141 (I): -2.655 1.969 0.273 2.352 -2.476 0.373 RESID 142 (A): -1.198 1.142 -0.049 -2.526 0.581 1.178 RESID 143 (G): 5.479 ----- -0.669 -0.268 ----- -0.533 RESID 144 (E): 2.355 -0.377 -0.305 1.639 -1.248 0.164 RESID 145 (K): -0.621 -0.087 0.285 -1.196 -0.191 0.025 RESID 146 (I): 2.228 -0.564 -1.633 -1.904 0.733 -0.594 RESID 147 (T): -4.913 -0.083 -0.147 0.391 ----- 1.679 RESID 148 (A): -1.832 1.229 -0.947 -0.128 0.350 0.764 RESID 149 (V): 0.178 0.860 -0.795 -0.661 -0.254 0.150 RESID 150 (D): -0.474 0.058 -1.134 0.062 ----- -0.601 RESID 151 (L): -4.523 0.010 -3.152 -1.839 -2.917 -0.524 RESID 152 (S): -5.650 -0.260 1.418 -3.212 0.372 -0.558 RESID 153 (L): -2.598 -1.189 1.736 0.586 0.379 0.580 RESID 154 (A): -2.018 -0.157 ----- 0.469 ----- 0.154 RESID 155 (P): ----- 0.177 0.730 1.585 2.716 ----- RESID 156 (K): -4.824 -0.473 -0.576 1.372 0.773 -1.158 RESID 157 (L): -1.915 0.399 -0.825 -0.274 -0.375 0.874 RESID 158 (Y): -0.004 0.261 -0.957 -1.422 -0.351 0.366 RESID 159 (H): -0.709 0.995 -1.486 4.005 3.151 -0.010 RESID 160 (L): -3.312 -0.199 3.540 -0.361 0.917 -0.903 RESID 161 (E): -0.093 -0.068 1.436 0.588 -0.175 0.675 RESID 162 (V): -0.379 -0.072 1.447 -0.704 1.310 0.897 RESID 163 (A): -0.566 -0.032 1.004 0.847 -1.391 1.392 RESID 164 (L): -4.182 -0.234 2.362 1.141 -2.518 0.014 RESID 165 (G): 1.773 ----- -0.995 0.848 ----- -0.155 RESID 166 (H): -3.276 ----- -0.190 0.624 -0.168 0.124 RESID 167 (F): -6.510 -0.350 0.985 1.210 -1.897 0.694 RESID 168 (K): -5.304 0.254 -0.130 -0.660 1.222 -0.840 RESID 169 (N): -1.450 -0.088 -0.976 -0.298 -1.368 -1.312 RESID 170 (W): -7.607 0.455 ----- 1.589 ----- -1.015 RESID 171 (P): ----- 0.323 ----- ----- ----- ----- RESID 172 (I): -1.327 0.571 ----- ----- ----- -0.519 RESID 173 (P): ----- -0.326 -0.396 1.687 0.192 ----- RESID 174 (D): 1.651 -0.407 -0.563 -0.427 0.332 -0.832 RESID 175 (N): -5.021 -0.159 0.807 -0.780 -1.678 -0.523 RESID 176 (L): 5.295 -0.278 0.610 -0.962 -3.104 -0.098 RESID 177 (T): -7.554 -0.480 0.865 -0.790 -0.057 -0.766 RESID 178 (H): 3.004 -0.266 1.095 -0.586 -1.286 0.812 RESID 179 (V): 3.331 -0.373 -0.431 0.933 -0.290 0.587 RESID 180 (L): -2.877 -0.178 1.523 0.302 -0.866 -0.222 RESID 181 (N): 1.479 -0.216 -1.824 0.445 0.364 -0.521 RESID 182 (Y): 0.262 -0.026 -0.917 -1.052 2.005 0.102 RESID 183 (I): -4.018 0.913 1.345 3.088 -0.781 -0.076 RESID 184 (K): -0.951 -0.684 0.530 -0.700 -0.211 -0.642 RESID 185 (L): 0.606 0.500 1.408 0.089 0.332 0.095 RESID 186 (L): 1.586 -0.147 -4.626 0.172 0.190 0.535 RESID 187 (F): -3.098 0.457 0.534 -5.309 -4.055 0.664 RESID 188 (S): -4.162 -0.086 1.026 1.432 2.021 -0.507 RESID 189 (R): -1.254 -0.432 -2.023 2.446 -1.289 -0.288 RESID 190 (E): 0.809 -0.060 -0.054 -0.544 -0.293 0.172 RESID 191 (S): -2.494 -0.413 -0.621 -0.574 ----- 0.033 RESID 192 (F): 4.207 -0.778 -0.102 1.590 1.660 -1.331 RESID 193 (K): 0.394 -0.186 -0.078 1.178 -0.087 0.080 RESID 194 (K): -4.502 -0.047 -0.066 -0.707 1.067 0.258 RESID 195 (T): -2.904 -0.200 -2.658 -0.857 1.010 -0.732 RESID 196 (R): -0.737 -0.344 -1.148 -1.074 -0.803 -0.288 RESID 197 (A): -0.467 -0.768 -0.457 -2.071 -1.051 -0.207 RESID 198 (A): 0.634 -0.286 0.757 0.087 -1.091 1.070 RESID 199 (E): 0.604 0.278 0.059 2.129 -1.043 0.899 RESID 200 (E): -2.376 -0.174 0.412 0.223 -0.091 0.317 RESID 201 (H): 3.534 0.016 2.640 0.443 0.321 0.077 RESID 202 (V): 4.217 0.671 ----- 0.099 0.103 0.248 RESID 203 (I): -1.313 1.106 1.261 0.443 -5.096 0.707 RESID 204 (A): -0.547 -0.306 1.793 1.228 0.664 -0.171 RESID 205 (G): -4.207 ----- 0.565 0.819 ----- 0.394 RESID 206 (W): -2.406 -0.243 ----- 2.323 ----- -0.126 RESID 208 (P): ----- ----- -2.438 -0.411 1.429 ----- RESID 209 (K): -2.940 0.183 ----- ----- ----- 0.100 RESID 210 (V): ----- -0.129 1.230 ----- ----- ----- RESID 211 (N): -0.105 ----- -0.035 -0.966 -1.092 0.143 DATA CS_STAT_INFO N RMS: 3.793 ppm Count: 188 Average Difference: 0.299 +/- 3.791 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 212 Average Difference: 0.047 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.381 ppm Count: 185 Average Difference: 0.077 +/- 1.382 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 195 Average Difference: 0.020 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 3.019 ppm Count: 159 Average Difference: 0.344 +/- 3.009 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 188 Average Difference: -0.087 +/- 0.676 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.848 3.848 4.847 -0.999 RESID 2 (A): C 173.222 173.222 175.589 -2.367 RESID 2 (A): CA 51.367 51.367 51.347 0.020 RESID 2 (A): CB 17.444 17.444 21.653 -4.209 RESID 3 (L): N 122.319 122.319 117.673 4.646 RESID 3 (L): HA 4.444 4.444 5.294 -0.850 RESID 3 (L): C 175.857 175.857 175.157 0.700 RESID 3 (L): CA 55.803 55.803 54.291 1.512 RESID 3 (L): CB 42.463 42.463 45.542 -3.079 RESID 3 (L): H 8.213 8.213 8.401 -0.188 RESID 4 (E): N 122.191 122.191 118.962 3.229 RESID 4 (E): HA 5.388 5.388 5.156 0.232 RESID 4 (E): C 174.434 174.434 175.031 -0.597 RESID 4 (E): CA 54.926 54.926 55.492 -0.566 RESID 4 (E): CB 33.875 33.875 33.154 0.721 RESID 4 (E): H 7.559 7.559 8.459 -0.900 RESID 5 (I): N 118.743 118.743 125.122 -6.379 RESID 5 (I): HA 5.698 5.698 4.909 0.789 RESID 5 (I): C 173.632 173.632 173.731 -0.099 RESID 5 (I): CA 57.956 57.956 59.534 -1.578 RESID 5 (I): CB 42.474 42.474 40.990 1.484 RESID 5 (I): H 8.926 8.926 8.711 0.215 RESID 6 (C): N 124.294 124.294 128.888 -4.594 RESID 6 (C): HA 5.635 5.635 5.484 0.151 RESID 6 (C): C 174.149 174.149 173.716 0.433 RESID 6 (C): CA 57.738 57.738 57.491 0.247 RESID 6 (C): CB 29.415 29.415 29.549 -0.134 RESID 6 (C): H 9.212 9.212 8.217 0.995 RESID 7 (V): N 112.896 112.896 118.305 -5.409 RESID 7 (V): HA 5.021 5.021 4.514 0.507 RESID 7 (V): C 172.892 172.892 174.245 -1.353 RESID 7 (V): CA 58.150 58.150 60.040 -1.890 RESID 7 (V): CB 35.177 35.177 35.045 0.131 RESID 7 (V): H 8.603 8.603 8.723 -0.120 RESID 8 (K): N 122.147 122.147 124.864 -2.717 RESID 8 (K): HA 4.180 4.180 4.433 -0.253 RESID 8 (K): C 176.317 176.317 176.484 -0.167 RESID 8 (K): CA 57.123 57.123 56.693 0.430 RESID 8 (K): CB 33.884 33.884 33.318 0.566 RESID 8 (K): H 7.056 7.056 8.135 -1.079 RESID 9 (A): N 131.173 131.173 128.838 2.335 RESID 9 (A): HA 4.375 4.375 4.422 -0.047 RESID 9 (A): C 176.185 176.185 177.200 -1.015 RESID 9 (A): CA 50.563 50.563 51.200 -0.637 RESID 9 (A): CB 19.909 19.909 19.667 0.242 RESID 9 (A): H 8.522 8.522 8.066 0.456 RESID 10 (A): N 123.972 123.972 121.117 2.855 RESID 10 (A): HA 3.816 3.816 4.195 -0.379 RESID 10 (A): C 175.228 175.228 177.404 -2.176 RESID 10 (A): CA 52.434 52.434 51.508 0.926 RESID 10 (A): CB 16.315 16.315 19.257 -2.942 RESID 10 (A): H 8.300 8.300 7.993 0.307 RESID 11 (V): N 126.998 126.998 122.949 4.049 RESID 11 (V): HA 4.015 4.015 3.735 0.280 RESID 11 (V): C 176.595 176.595 176.648 -0.053 RESID 11 (V): CA 65.137 65.137 63.594 1.543 RESID 11 (V): CB 30.902 30.902 30.926 -0.024 RESID 11 (V): H 8.891 8.891 8.700 0.191 RESID 12 (G): N 115.319 115.319 115.758 -0.439 RESID 12 (G): C 173.856 173.856 173.691 0.165 RESID 12 (G): CA 44.932 44.932 45.262 -0.330 RESID 12 (G): H 8.724 8.724 8.401 0.323 RESID 13 (A): N 122.777 122.777 122.166 0.611 RESID 13 (A): HA 4.606 4.606 4.559 0.047 RESID 13 (A): CA 50.275 50.275 50.000 0.275 RESID 13 (A): H 7.484 7.484 7.497 -0.013 RESID 14 (P): HA 4.210 4.210 4.467 -0.257 RESID 14 (P): C 175.142 175.142 175.488 -0.346 RESID 14 (P): CA 64.241 64.241 63.142 1.099 RESID 14 (P): CB 32.002 32.002 29.972 2.030 RESID 15 (N): N 113.015 113.015 118.338 -5.323 RESID 15 (N): HA 4.669 4.669 4.753 -0.084 RESID 15 (N): C 173.734 173.734 174.379 -0.645 RESID 15 (N): CA 52.463 52.463 53.421 -0.958 RESID 15 (N): CB 38.029 38.029 41.061 -3.032 RESID 15 (N): H 8.118 8.118 8.497 -0.379 RESID 16 (I): N 123.096 123.096 113.155 9.941 RESID 16 (I): HA 4.120 4.120 4.348 -0.228 RESID 16 (I): C 173.791 173.791 174.121 -0.330 RESID 16 (I): CA 59.097 59.097 59.225 -0.128 RESID 16 (I): CB 39.026 39.026 40.830 -1.804 RESID 16 (I): H 8.103 8.103 7.337 0.766 RESID 17 (L): N 127.361 127.361 122.686 4.675 RESID 17 (L): HA 3.671 3.671 4.406 -0.735 RESID 17 (L): C 174.960 174.960 176.254 -1.294 RESID 17 (L): CA 57.165 57.165 55.389 1.776 RESID 17 (L): CB 42.017 42.017 42.979 -0.962 RESID 17 (L): H 8.164 8.164 8.497 -0.333 RESID 18 (G): N 111.499 111.499 110.015 1.484 RESID 18 (G): C 171.844 171.844 172.920 -1.076 RESID 18 (G): CA 44.740 44.740 44.017 0.723 RESID 18 (G): H 7.777 7.777 7.791 -0.014 RESID 19 (D): N 111.392 111.392 121.510 -10.118 RESID 19 (D): HA 4.434 4.434 4.657 -0.223 RESID 19 (D): C 175.221 175.221 175.070 0.151 RESID 19 (D): CA 53.177 53.177 53.944 -0.767 RESID 19 (D): CB 43.313 43.313 39.956 3.357 RESID 19 (D): H 8.337 8.337 7.941 0.396 RESID 20 (C): N 125.162 125.162 125.278 -0.116 RESID 20 (C): HA 4.515 4.515 5.102 -0.587 RESID 20 (C): CA 58.197 58.197 55.146 3.051 RESID 20 (C): H 7.851 7.851 7.907 -0.056 RESID 21 (P): HA 4.025 4.025 4.124 -0.099 RESID 21 (P): C 178.610 178.610 177.129 1.481 RESID 21 (P): CA 64.429 64.429 64.940 -0.511 RESID 21 (P): CB 31.806 31.806 31.726 0.080 RESID 22 (F): N 130.369 130.369 113.258 17.111 RESID 22 (F): HA 4.170 4.170 4.490 -0.320 RESID 22 (F): C 178.858 178.858 177.326 1.532 RESID 22 (F): CA 61.118 61.118 58.770 2.348 RESID 22 (F): CB 37.816 37.816 37.484 0.332 RESID 22 (F): H 9.171 9.171 7.088 2.083 RESID 23 (C): N 126.329 126.329 117.971 8.358 RESID 23 (C): HA 5.487 5.487 4.182 1.305 RESID 23 (C): C 177.495 177.495 176.551 0.944 RESID 23 (C): CA 64.160 64.160 62.240 1.920 RESID 23 (C): CB 29.302 29.302 26.266 3.036 RESID 23 (C): H 10.200 10.200 7.893 2.307 RESID 24 (Q): N 119.585 119.585 117.563 2.022 RESID 24 (Q): HA 4.694 4.694 4.086 0.608 RESID 24 (Q): C 180.149 180.149 177.766 2.383 RESID 24 (Q): CA 59.793 59.793 58.097 1.696 RESID 24 (Q): H 8.490 8.490 8.455 0.035 RESID 25 (R): N 118.568 118.568 120.136 -1.568 RESID 25 (R): HA 4.289 4.289 4.119 0.170 RESID 25 (R): C 176.331 176.331 178.742 -2.411 RESID 25 (R): H 7.476 7.476 7.587 -0.111 RESID 26 (V): N 118.806 118.806 119.953 -1.147 RESID 26 (V): HA 3.658 3.658 3.785 -0.127 RESID 26 (V): C 176.818 176.818 177.923 -1.105 RESID 26 (V): H 7.165 7.165 7.329 -0.164 RESID 27 (L): N 119.846 119.846 119.228 0.618 RESID 27 (L): HA 3.688 3.688 3.858 -0.170 RESID 27 (L): C 178.651 178.651 179.156 -0.505 RESID 27 (L): H 8.147 8.147 7.247 0.900 RESID 28 (L): N 117.145 117.145 120.442 -3.297 RESID 28 (L): HA 3.681 3.681 4.066 -0.385 RESID 28 (L): C 178.526 178.526 178.725 -0.199 RESID 28 (L): H 9.178 9.178 7.797 1.381 RESID 29 (S): N 114.735 114.735 115.697 -0.962 RESID 29 (S): HA 3.757 3.757 4.139 -0.382 RESID 29 (S): C 174.586 174.586 177.175 -2.589 RESID 29 (S): H 7.258 7.258 7.768 -0.510 RESID 30 (L): N 120.722 120.722 123.124 -2.402 RESID 30 (L): HA 3.102 3.102 3.971 -0.869 RESID 30 (L): C 179.040 179.040 178.818 0.222 RESID 30 (L): H 7.821 7.821 7.995 -0.174 RESID 31 (E): N 115.934 115.934 118.107 -2.173 RESID 31 (E): HA 4.937 4.937 4.243 0.694 RESID 31 (E): C 181.549 181.549 178.487 3.062 RESID 31 (E): CA 58.679 58.679 58.627 0.053 RESID 31 (E): CB 29.437 29.437 29.558 -0.121 RESID 31 (E): H 8.321 8.321 7.870 0.451 RESID 32 (E): N 118.896 118.896 119.074 -0.178 RESID 32 (E): HA 3.933 3.933 4.149 -0.216 RESID 32 (E): C 178.135 178.135 178.171 -0.036 RESID 32 (E): CA 58.963 58.963 58.307 0.656 RESID 32 (E): CB 28.669 28.669 29.788 -1.119 RESID 32 (E): H 8.709 8.709 7.902 0.807 RESID 33 (K): N 114.721 114.721 115.443 -0.722 RESID 33 (K): HA 4.072 4.072 4.356 -0.284 RESID 33 (K): C 174.459 174.459 176.307 -1.848 RESID 33 (K): CA 56.231 56.231 55.408 0.823 RESID 33 (K): CB 33.877 33.877 32.823 1.054 RESID 33 (K): H 7.491 7.491 7.583 -0.092 RESID 34 (K): N 116.758 116.758 117.278 -0.520 RESID 34 (K): HA 3.776 3.776 4.011 -0.235 RESID 34 (K): C 175.711 175.711 176.320 -0.609 RESID 34 (K): CA 56.894 56.894 57.115 -0.221 RESID 34 (K): CB 28.836 28.836 29.451 -0.615 RESID 34 (K): H 7.663 7.663 7.742 -0.079 RESID 35 (I): N 122.098 122.098 115.130 6.968 RESID 35 (I): HA 4.304 4.304 4.649 -0.345 RESID 35 (I): CA 58.622 58.622 57.996 0.626 RESID 35 (I): H 8.080 8.080 7.569 0.511 RESID 36 (P): HA 3.630 3.630 4.469 -0.839 RESID 36 (P): C 176.140 176.140 175.221 0.919 RESID 36 (P): CA 62.719 62.719 62.894 -0.175 RESID 36 (P): CB 32.369 32.369 32.061 0.308 RESID 37 (Y): N 116.131 116.131 116.171 -0.040 RESID 37 (Y): HA 5.330 5.330 5.162 0.168 RESID 37 (Y): C 173.387 173.387 174.279 -0.892 RESID 37 (Y): CA 55.470 55.470 55.856 -0.386 RESID 37 (Y): CB 41.591 41.591 41.010 0.582 RESID 37 (Y): H 7.800 7.800 7.547 0.253 RESID 38 (K): N 121.946 121.946 122.486 -0.540 RESID 38 (K): HA 4.431 4.431 4.635 -0.204 RESID 38 (K): C 174.738 174.738 175.600 -0.862 RESID 38 (K): CA 54.361 54.361 55.055 -0.694 RESID 38 (K): CB 34.923 34.923 33.902 1.021 RESID 38 (K): H 8.503 8.503 8.606 -0.103 RESID 39 (S): N 120.077 120.077 120.177 -0.100 RESID 39 (S): HA 5.385 5.385 5.001 0.384 RESID 39 (S): C 173.918 173.918 174.334 -0.416 RESID 39 (S): CA 56.397 56.397 57.508 -1.111 RESID 39 (S): H 8.582 8.582 8.892 -0.310 RESID 40 (H): N 122.433 122.433 128.077 -5.644 RESID 40 (H): HA 4.869 4.869 4.883 -0.014 RESID 40 (H): C 177.411 177.411 174.070 3.341 RESID 40 (H): CA 54.135 54.135 54.467 -0.332 RESID 40 (H): CB 31.834 31.834 30.425 1.409 RESID 40 (H): H 9.181 9.181 8.777 0.404 RESID 41 (L): N 124.941 124.941 124.814 0.127 RESID 41 (L): HA 4.212 4.212 4.620 -0.408 RESID 41 (L): C 176.019 176.019 177.298 -1.279 RESID 41 (L): CA 54.091 54.091 55.560 -1.469 RESID 41 (L): CB 41.484 41.484 42.855 -1.371 RESID 41 (L): H 8.962 8.962 8.713 0.249 RESID 42 (I): N 125.196 125.196 122.532 2.664 RESID 42 (I): HA 3.872 3.872 4.223 -0.351 RESID 42 (I): C 174.635 174.635 174.615 0.020 RESID 42 (I): CA 57.216 57.216 60.122 -2.906 RESID 42 (I): CB 39.117 39.117 38.579 0.538 RESID 42 (I): H 9.004 9.004 8.642 0.362 RESID 43 (N): N 127.683 127.683 126.553 1.130 RESID 43 (N): HA 4.656 4.656 4.617 0.039 RESID 43 (N): C 176.253 176.253 175.446 0.807 RESID 43 (N): CA 50.962 50.962 52.536 -1.574 RESID 43 (N): CB 36.858 36.858 37.223 -0.365 RESID 43 (N): H 8.886 8.886 8.686 0.200 RESID 44 (L): N 125.852 125.852 122.338 3.514 RESID 44 (L): HA 3.699 3.699 4.061 -0.362 RESID 44 (L): C 177.784 177.784 176.539 1.245 RESID 44 (L): CA 56.673 56.673 55.586 1.087 RESID 44 (L): CB 40.064 40.064 39.819 0.245 RESID 44 (L): H 8.334 8.334 7.923 0.411 RESID 45 (G): N 105.251 105.251 104.361 0.890 RESID 45 (G): C 173.363 173.363 173.707 -0.344 RESID 45 (G): CA 45.032 45.032 45.048 -0.016 RESID 45 (G): H 8.057 8.057 7.957 0.100 RESID 46 (D): N 122.673 122.673 122.817 -0.144 RESID 46 (D): HA 4.514 4.514 4.608 -0.094 RESID 46 (D): C 173.785 173.785 175.959 -2.174 RESID 46 (D): CA 52.786 52.786 53.817 -1.031 RESID 46 (D): CB 39.985 39.985 42.306 -2.321 RESID 46 (D): H 7.352 7.352 8.359 -1.007 RESID 47 (K): N 123.186 123.186 121.406 1.780 RESID 47 (K): HA 3.955 3.955 4.368 -0.413 RESID 47 (K): CA 55.241 55.241 54.480 0.761 RESID 47 (K): H 8.417 8.417 8.196 0.221 RESID 48 (P): HA 4.450 4.450 4.457 -0.007 RESID 48 (P): C 177.591 177.591 177.755 -0.164 RESID 48 (P): CA 61.590 61.590 62.771 -1.181 RESID 48 (P): CB 32.544 32.544 32.544 0.000 RESID 49 (Q): N 123.601 123.601 118.599 5.002 RESID 49 (Q): HA 3.692 3.692 4.109 -0.417 RESID 49 (Q): C 178.311 178.311 178.059 0.252 RESID 49 (Q): CA 59.294 59.294 58.670 0.624 RESID 49 (Q): CB 27.497 27.497 28.457 -0.960 RESID 49 (Q): H 8.874 8.874 8.717 0.157 RESID 50 (W): N 114.994 114.994 122.060 -7.066 RESID 50 (W): HA 4.132 4.132 4.307 -0.175 RESID 50 (W): CA 58.508 58.508 60.328 -1.820 RESID 50 (W): CB 26.997 26.997 29.268 -2.272 RESID 50 (W): H 7.970 7.970 8.386 -0.416 RESID 51 (F): N 122.480 122.480 114.924 7.556 RESID 51 (F): HA 3.400 3.400 4.056 -0.656 RESID 51 (F): C 175.345 175.345 177.392 -2.047 RESID 51 (F): CA 59.355 59.355 61.149 -1.794 RESID 51 (F): CB 38.476 38.476 38.337 0.139 RESID 51 (F): H 5.898 5.898 8.352 -2.454 RESID 52 (L): N 120.486 120.486 121.458 -0.972 RESID 52 (L): HA 3.506 3.506 4.034 -0.528 RESID 52 (L): C 178.694 178.694 177.879 0.815 RESID 52 (L): CA 55.953 55.953 57.281 -1.328 RESID 52 (L): CB 40.775 40.775 41.867 -1.092 RESID 52 (L): H 7.023 7.023 7.939 -0.916 RESID 53 (E): N 115.068 115.068 117.427 -2.359 RESID 53 (E): HA 3.744 3.744 3.916 -0.172 RESID 53 (E): C 177.190 177.190 178.748 -1.558 RESID 53 (E): CA 58.228 58.228 58.825 -0.597 RESID 53 (E): CB 29.441 29.441 29.392 0.049 RESID 53 (E): H 7.178 7.178 7.678 -0.500 RESID 54 (I): N 115.822 115.822 117.008 -1.186 RESID 54 (I): HA 3.991 3.991 2.866 1.125 RESID 54 (I): C 176.523 176.523 175.788 0.735 RESID 54 (I): CA 55.349 55.349 62.981 -7.632 RESID 54 (I): CB 41.426 41.426 38.015 3.411 RESID 54 (I): H 6.613 6.613 6.726 -0.113 RESID 55 (S): N 113.054 113.054 113.801 -0.747 RESID 55 (S): HA 4.421 4.421 4.728 -0.307 RESID 55 (S): CA 53.131 53.131 54.919 -1.788 RESID 55 (S): H 7.349 7.349 7.629 -0.280 RESID 56 (P): HA 4.253 4.253 4.512 -0.259 RESID 56 (P): C 178.505 178.505 177.307 1.198 RESID 56 (P): CA 64.897 64.897 64.462 0.435 RESID 56 (P): CB 32.053 32.053 32.171 -0.118 RESID 57 (E): N 114.958 114.958 116.822 -1.864 RESID 57 (E): HA 4.143 4.143 4.501 -0.358 RESID 57 (E): C 177.257 177.257 177.125 0.132 RESID 57 (E): CA 56.067 56.067 56.067 -0.000 RESID 57 (E): CB 29.651 29.651 30.143 -0.492 RESID 57 (E): H 8.398 8.398 8.246 0.152 RESID 58 (G): N 109.464 109.464 108.057 1.407 RESID 58 (G): C 173.105 173.105 174.125 -1.020 RESID 58 (G): CA 46.463 46.463 46.352 0.111 RESID 58 (G): H 8.425 8.425 7.843 0.582 RESID 59 (K): N 117.040 117.040 117.189 -0.149 RESID 59 (K): HA 4.298 4.298 4.656 -0.358 RESID 59 (K): C 175.997 175.997 175.156 0.841 RESID 59 (K): CA 56.030 56.030 55.095 0.935 RESID 59 (K): CB 34.302 34.302 32.485 1.817 RESID 59 (K): H 6.747 6.747 7.776 -1.029 RESID 60 (V): N 109.975 109.975 115.963 -5.988 RESID 60 (V): HA 4.318 4.318 4.765 -0.447 RESID 60 (V): CA 58.159 58.159 58.361 -0.202 RESID 60 (V): H 7.883 7.883 7.354 0.529 RESID 61 (P): HA 5.202 5.202 4.860 0.342 RESID 61 (P): C 175.919 175.919 176.403 -0.484 RESID 61 (P): CA 61.583 61.583 62.739 -1.156 RESID 62 (V): N 113.035 113.035 113.130 -0.095 RESID 62 (V): HA 3.963 3.963 4.875 -0.912 RESID 62 (V): C 174.919 174.919 174.503 0.416 RESID 62 (V): CA 60.500 60.500 59.066 1.435 RESID 62 (V): CB 35.179 35.179 35.564 -0.385 RESID 62 (V): H 7.569 7.569 8.258 -0.689 RESID 63 (V): N 124.000 124.000 114.345 9.655 RESID 63 (V): HA 5.307 5.307 4.823 0.484 RESID 63 (V): C 172.715 172.715 174.393 -1.678 RESID 63 (V): CA 59.545 59.545 60.039 -0.494 RESID 63 (V): CB 35.907 35.907 34.268 1.639 RESID 63 (V): H 9.122 9.122 8.183 0.939 RESID 64 (K): N 130.388 130.388 128.514 1.874 RESID 64 (K): HA 4.067 4.067 4.942 -0.875 RESID 64 (K): C 174.781 174.781 175.307 -0.526 RESID 64 (K): CA 54.922 54.922 55.090 -0.168 RESID 64 (K): CB 30.886 30.886 33.048 -2.162 RESID 64 (K): H 8.208 8.208 8.746 -0.538 RESID 65 (I): N 128.922 128.922 127.576 1.346 RESID 65 (I): HA 4.019 4.019 4.156 -0.137 RESID 65 (I): C 174.635 174.635 175.320 -0.685 RESID 65 (I): CA 59.785 59.785 61.242 -1.457 RESID 65 (I): CB 35.970 35.970 37.922 -1.952 RESID 65 (I): H 8.626 8.626 8.437 0.189 RESID 66 (D): N 127.369 127.369 129.725 -2.356 RESID 66 (D): C 174.467 174.467 175.162 -0.695 RESID 66 (D): CA 56.148 56.148 55.471 0.677 RESID 66 (D): CB 38.893 38.893 39.914 -1.021 RESID 66 (D): H 8.866 8.866 8.893 -0.027 RESID 67 (D): N 113.944 113.944 113.859 0.085 RESID 67 (D): HA 4.070 4.070 4.313 -0.243 RESID 67 (D): C 174.427 174.427 175.063 -0.636 RESID 67 (D): CA 55.156 55.156 56.006 -0.850 RESID 67 (D): CB 40.421 40.421 41.044 -0.623 RESID 67 (D): H 8.434 8.434 8.750 -0.316 RESID 68 (K): N 119.956 119.956 119.800 0.156 RESID 68 (K): HA 4.572 4.572 4.224 0.348 RESID 68 (K): C 174.040 174.040 175.405 -1.365 RESID 68 (K): CA 54.676 54.676 54.274 0.402 RESID 68 (K): CB 35.489 35.489 32.740 2.748 RESID 68 (K): H 7.577 7.577 7.591 -0.014 RESID 69 (W): N 122.853 122.853 123.716 -0.863 RESID 69 (W): HA 4.854 4.854 5.610 -0.756 RESID 69 (W): C 176.556 176.556 176.133 0.423 RESID 69 (W): CA 56.882 56.882 54.771 2.111 RESID 69 (W): CB 28.888 28.888 30.289 -1.401 RESID 69 (W): H 8.687 8.687 7.556 1.131 RESID 70 (V): N 127.990 127.990 118.140 9.850 RESID 70 (V): HA 4.129 4.129 4.731 -0.602 RESID 70 (V): C 173.745 173.745 173.852 -0.107 RESID 70 (V): CA 62.587 62.587 60.312 2.275 RESID 70 (V): CB 34.259 34.259 35.415 -1.156 RESID 70 (V): H 9.547 9.547 8.420 1.127 RESID 71 (A): N 129.558 129.558 125.973 3.585 RESID 71 (A): HA 4.967 4.967 4.488 0.479 RESID 71 (A): C 176.223 176.223 175.307 0.916 RESID 71 (A): CA 50.761 50.761 52.239 -1.478 RESID 71 (A): CB 21.705 21.705 20.708 0.997 RESID 71 (A): H 8.255 8.255 8.267 -0.012 RESID 72 (D): N 111.587 111.587 121.925 -10.338 RESID 72 (D): HA 4.074 4.074 4.712 -0.638 RESID 72 (D): C 177.047 177.047 176.207 0.840 RESID 72 (D): CA 56.238 56.238 53.622 2.616 RESID 72 (D): CB 40.919 40.919 43.416 -2.497 RESID 72 (D): H 7.976 7.976 8.336 -0.360 RESID 73 (S): N 121.884 121.884 115.863 6.021 RESID 73 (S): HA 4.703 4.703 3.725 0.978 RESID 73 (S): C 174.737 174.737 175.692 -0.955 RESID 73 (S): CA 63.512 63.512 60.473 3.039 RESID 73 (S): CB 29.925 29.925 62.599 -32.674 RESID 73 (S): H 9.236 9.236 8.203 1.033 RESID 74 (D): N 120.812 120.812 121.352 -0.540 RESID 74 (D): HA 4.228 4.228 4.497 -0.269 RESID 74 (D): C 178.633 178.633 178.153 0.480 RESID 74 (D): CA 57.903 57.903 56.836 1.067 RESID 74 (D): CB 40.768 40.768 40.462 0.306 RESID 74 (D): H 8.115 8.115 8.558 -0.443 RESID 75 (V): N 122.478 122.478 116.543 5.935 RESID 75 (V): HA 3.542 3.542 4.008 -0.466 RESID 75 (V): C 179.590 179.590 177.894 1.696 RESID 75 (V): CA 65.454 65.454 64.896 0.558 RESID 75 (V): CB 29.243 29.243 31.747 -2.504 RESID 75 (V): H 7.368 7.368 7.225 0.143 RESID 76 (I): N 118.682 118.682 119.654 -0.972 RESID 76 (I): HA 3.090 3.090 3.854 -0.764 RESID 76 (I): C 177.629 177.629 176.537 1.092 RESID 76 (I): CA 65.986 65.986 63.681 2.305 RESID 76 (I): CB 38.893 38.893 37.264 1.629 RESID 76 (I): H 8.717 8.717 7.800 0.917 RESID 77 (V): N 112.358 112.358 116.262 -3.904 RESID 77 (V): HA 3.644 3.644 3.964 -0.320 RESID 77 (V): C 178.463 178.463 177.792 0.671 RESID 77 (V): CA 66.791 66.791 64.352 2.439 RESID 77 (V): CB 30.486 30.486 32.371 -1.885 RESID 77 (V): H 7.923 7.923 7.336 0.587 RESID 78 (G): N 108.147 108.147 108.331 -0.184 RESID 78 (G): C 176.557 176.557 175.874 0.683 RESID 78 (G): CA 46.996 46.996 47.343 -0.347 RESID 78 (G): H 7.373 7.373 8.049 -0.676 RESID 79 (I): N 124.258 124.258 122.859 1.399 RESID 79 (I): HA 3.789 3.789 3.895 -0.106 RESID 79 (I): C 178.569 178.569 177.072 1.497 RESID 79 (I): CA 64.946 64.946 63.852 1.094 RESID 79 (I): H 7.900 7.900 7.821 0.079 RESID 80 (L): N 117.638 117.638 121.732 -4.094 RESID 80 (L): HA 3.721 3.721 3.925 -0.204 RESID 80 (L): C 178.708 178.708 177.756 0.952 RESID 80 (L): CA 57.887 57.887 58.339 -0.452 RESID 80 (L): CB 41.708 41.708 41.672 0.035 RESID 80 (L): H 8.332 8.332 7.538 0.794 RESID 81 (E): N 117.844 117.844 116.312 1.532 RESID 81 (E): HA 3.630 3.630 4.026 -0.396 RESID 81 (E): C 177.263 177.263 179.453 -2.190 RESID 81 (E): CA 58.441 58.441 58.603 -0.162 RESID 81 (E): CB 29.607 29.607 29.521 0.086 RESID 81 (E): H 7.444 7.444 7.777 -0.333 RESID 82 (E): N 117.032 117.032 119.744 -2.712 RESID 82 (E): HA 3.860 3.860 4.086 -0.226 RESID 82 (E): C 178.850 178.850 177.578 1.272 RESID 82 (E): CA 58.686 58.686 58.717 -0.031 RESID 82 (E): CB 29.866 29.866 29.570 0.296 RESID 82 (E): H 7.352 7.352 7.673 -0.321 RESID 83 (K): N 115.040 115.040 116.798 -1.758 RESID 83 (K): HA 4.012 4.012 4.416 -0.404 RESID 83 (K): C 176.701 176.701 176.240 0.461 RESID 83 (K): CA 57.068 57.068 55.892 1.176 RESID 83 (K): CB 33.157 33.157 32.453 0.705 RESID 83 (K): H 8.178 8.178 7.669 0.509 RESID 84 (N): N 115.812 115.812 121.349 -5.537 RESID 84 (N): HA 5.094 5.094 4.768 0.326 RESID 84 (N): CA 50.993 50.993 51.578 -0.585 RESID 84 (N): H 7.568 7.568 7.502 0.066 RESID 85 (P): HA 4.522 4.522 4.501 0.021 RESID 88 (P): HA 4.404 4.404 4.982 -0.578 RESID 88 (P): C 177.373 177.373 176.323 1.050 RESID 88 (P): CA 63.203 63.203 62.431 0.772 RESID 88 (P): CB 32.108 32.108 32.805 -0.697 RESID 89 (L): N 122.635 122.635 124.066 -1.431 RESID 89 (L): HA 4.527 4.527 4.668 -0.141 RESID 89 (L): C 175.965 175.965 176.179 -0.214 RESID 89 (L): CA 53.265 53.265 53.947 -0.682 RESID 89 (L): CB 44.294 44.294 41.918 2.376 RESID 89 (L): H 9.718 9.718 8.879 0.839 RESID 90 (A): N 122.752 122.752 122.434 0.318 RESID 90 (A): HA 4.026 4.026 4.337 -0.311 RESID 90 (A): C 177.874 177.874 177.038 0.836 RESID 90 (A): CA 53.715 53.715 52.045 1.670 RESID 90 (A): CB 18.560 18.560 17.018 1.542 RESID 90 (A): H 7.170 7.170 8.146 -0.976 RESID 91 (T): N 122.865 122.865 118.157 4.708 RESID 91 (T): HA 4.369 4.369 4.585 -0.216 RESID 91 (T): CA 61.192 61.192 59.113 2.079 RESID 91 (T): H 8.714 8.714 7.640 1.074 RESID 92 (P): HA 5.148 5.148 4.854 0.294 RESID 93 (P): HA 4.065 4.065 4.595 -0.530 RESID 93 (P): C 178.504 178.504 178.191 0.313 RESID 93 (P): CA 65.229 65.229 62.309 2.921 RESID 93 (P): CB 31.823 31.823 32.556 -0.733 RESID 94 (E): N 117.719 117.719 118.624 -0.905 RESID 94 (E): HA 3.924 3.924 3.974 -0.050 RESID 94 (E): C 177.340 177.340 178.702 -1.362 RESID 94 (E): CA 58.483 58.483 59.376 -0.893 RESID 94 (E): CB 27.860 27.860 29.264 -1.404 RESID 94 (E): H 9.612 9.612 8.951 0.661 RESID 95 (F): N 117.543 117.543 117.229 0.314 RESID 95 (F): HA 4.948 4.948 4.225 0.723 RESID 95 (F): C 175.509 175.509 177.058 -1.549 RESID 95 (F): CA 54.683 54.683 60.472 -5.789 RESID 95 (F): CB 40.003 40.003 38.345 1.658 RESID 95 (F): H 7.890 7.890 8.181 -0.291 RESID 96 (A): N 119.931 119.931 120.812 -0.881 RESID 96 (A): HA 3.799 3.799 4.140 -0.341 RESID 96 (A): C 178.386 178.386 178.729 -0.343 RESID 96 (A): CA 55.419 55.419 54.915 0.504 RESID 96 (A): CB 18.822 18.822 18.599 0.223 RESID 96 (A): H 7.194 7.194 8.130 -0.936 RESID 97 (S): N 109.667 109.667 114.663 -4.996 RESID 97 (S): HA 4.510 4.510 4.270 0.240 RESID 97 (S): C 175.082 175.082 176.552 -1.470 RESID 97 (S): CA 57.679 57.679 61.322 -3.643 RESID 97 (S): CB 63.729 63.729 62.709 1.020 RESID 97 (S): H 8.379 8.379 7.697 0.682 RESID 98 (V): N 126.440 126.440 122.584 3.856 RESID 98 (V): HA 3.441 3.441 3.814 -0.373 RESID 98 (V): C 176.681 176.681 178.364 -1.683 RESID 98 (V): CA 64.899 64.899 65.712 -0.813 RESID 98 (V): CB 30.148 30.148 31.329 -1.181 RESID 98 (V): H 7.190 7.190 7.272 -0.082 RESID 99 (G): N 113.063 113.063 108.649 4.414 RESID 99 (G): C 177.175 177.175 175.550 1.625 RESID 99 (G): CA 45.430 45.430 47.729 -2.299 RESID 99 (G): H 8.628 8.628 8.189 0.439 RESID 100 (S): N 116.309 116.309 115.452 0.857 RESID 100 (S): HA 3.964 3.964 4.569 -0.605 RESID 100 (S): C 176.123 176.123 175.342 0.781 RESID 100 (S): CA 61.835 61.835 59.840 1.994 RESID 100 (S): CB 63.268 63.268 62.236 1.032 RESID 100 (S): H 7.899 7.899 8.021 -0.122 RESID 101 (K): N 119.823 119.823 120.557 -0.734 RESID 101 (K): HA 4.489 4.489 4.504 -0.015 RESID 101 (K): C 178.306 178.306 177.616 0.690 RESID 101 (K): CA 55.992 55.992 57.968 -1.976 RESID 101 (K): CB 31.858 31.858 33.606 -1.748 RESID 101 (K): H 9.026 9.026 7.740 1.286 RESID 102 (I): N 123.208 123.208 122.624 0.584 RESID 102 (I): HA 4.196 4.196 4.151 0.045 RESID 102 (I): C 176.462 176.462 177.866 -1.404 RESID 102 (I): CA 66.851 66.851 64.937 1.914 RESID 102 (I): H 7.902 7.902 7.508 0.394 RESID 103 (F): N 119.708 119.708 120.856 -1.148 RESID 103 (F): CA 63.818 63.818 63.977 -0.159 RESID 103 (F): H 9.664 9.664 8.558 1.106 RESID 104 (P): HA 3.815 3.815 4.458 -0.643 RESID 104 (P): C 179.640 179.640 178.404 1.236 RESID 104 (P): CA 65.727 65.727 65.218 0.509 RESID 104 (P): CB 30.011 30.011 31.099 -1.088 RESID 105 (S): N 113.094 113.094 116.302 -3.208 RESID 105 (S): HA 4.097 4.097 4.140 -0.043 RESID 105 (S): C 176.990 176.990 176.609 0.381 RESID 105 (S): CA 62.385 62.385 61.495 0.890 RESID 105 (S): H 7.191 7.191 7.621 -0.430 RESID 106 (F): N 128.207 128.207 123.873 4.334 RESID 106 (F): HA 4.336 4.336 4.367 -0.031 RESID 106 (F): C 174.640 174.640 177.416 -2.776 RESID 106 (F): CA 59.637 59.637 61.435 -1.798 RESID 106 (F): CB 36.845 36.845 39.114 -2.269 RESID 106 (F): H 8.767 8.767 8.286 0.481 RESID 107 (V): N 122.668 122.668 117.946 4.722 RESID 107 (V): HA 1.926 1.926 3.485 -1.559 RESID 107 (V): C 177.013 177.013 177.040 -0.027 RESID 107 (V): CA 66.785 66.785 65.304 1.481 RESID 107 (V): CB 31.227 31.227 31.348 -0.121 RESID 107 (V): H 7.656 7.656 7.542 0.114 RESID 108 (K): N 115.475 115.475 121.155 -5.680 RESID 108 (K): HA 3.670 3.670 3.964 -0.294 RESID 108 (K): C 179.042 179.042 178.782 0.260 RESID 108 (K): CA 59.396 59.396 59.669 -0.273 RESID 108 (K): CB 32.539 32.539 31.953 0.586 RESID 108 (K): H 7.124 7.124 7.260 -0.136 RESID 109 (F): N 118.134 118.134 117.465 0.669 RESID 109 (F): HA 4.685 4.685 4.328 0.357 RESID 109 (F): C 177.169 177.169 178.246 -1.077 RESID 109 (F): CA 57.809 57.809 60.936 -3.127 RESID 109 (F): CB 39.427 39.427 38.447 0.980 RESID 109 (F): H 7.239 7.239 7.865 -0.626 RESID 110 (L): N 121.378 121.378 121.747 -0.369 RESID 110 (L): HA 2.948 2.948 4.279 -1.331 RESID 110 (L): C 176.756 176.756 178.246 -1.490 RESID 110 (L): CA 57.958 57.958 58.191 -0.233 RESID 110 (L): CB 40.379 40.379 42.007 -1.628 RESID 110 (L): H 8.673 8.673 7.846 0.827 RESID 111 (K): N 111.191 111.191 117.777 -6.586 RESID 111 (K): HA 3.684 3.684 4.390 -0.706 RESID 111 (K): C 175.985 175.985 177.285 -1.300 RESID 111 (K): CA 57.117 57.117 57.484 -0.367 RESID 111 (K): CB 33.039 33.039 33.276 -0.237 RESID 111 (K): H 7.099 7.099 7.754 -0.655 RESID 112 (S): N 114.765 114.765 115.116 -0.351 RESID 112 (S): HA 4.018 4.018 4.438 -0.420 RESID 112 (S): C 176.588 176.588 174.162 2.426 RESID 112 (S): CA 58.864 58.864 59.029 -0.165 RESID 112 (S): CB 62.564 62.564 63.450 -0.886 RESID 112 (S): H 6.943 6.943 8.084 -1.141 RESID 113 (K): N 128.239 128.239 124.859 3.380 RESID 113 (K): HA 4.578 4.578 4.604 -0.026 RESID 113 (K): C 175.235 175.235 175.985 -0.750 RESID 113 (K): CA 54.420 54.420 55.300 -0.880 RESID 113 (K): CB 32.703 32.703 32.462 0.241 RESID 113 (K): H 8.918 8.918 8.550 0.368 RESID 114 (D): N 120.988 120.988 122.800 -1.812 RESID 114 (D): HA 5.075 5.075 4.803 0.272 RESID 114 (D): CA 50.164 50.164 52.662 -2.498 RESID 114 (D): H 7.975 7.975 7.732 0.243 RESID 115 (P): HA 4.462 4.462 4.414 0.048 RESID 115 (P): C 177.103 177.103 175.970 1.133 RESID 115 (P): CA 63.487 63.487 63.097 0.390 RESID 115 (P): CB 32.451 32.451 31.322 1.129 RESID 116 (N): N 115.697 115.697 122.188 -6.491 RESID 116 (N): HA 4.930 4.930 4.898 0.032 RESID 116 (N): C 175.666 175.666 174.633 1.033 RESID 116 (N): CA 52.966 52.966 52.264 0.702 RESID 116 (N): CB 39.101 39.101 38.901 0.200 RESID 116 (N): H 8.319 8.319 8.118 0.201 RESID 117 (D): N 118.852 118.852 121.296 -2.444 RESID 117 (D): HA 4.291 4.291 4.553 -0.262 RESID 117 (D): CA 54.398 54.398 55.782 -1.384 RESID 117 (D): H 7.623 7.623 8.145 -0.522 RESID 118 (G): N 108.732 108.732 106.269 2.463 RESID 118 (G): C 176.672 176.672 175.043 1.629 RESID 118 (G): CA 45.699 45.699 46.550 -0.851 RESID 118 (G): H 8.589 8.589 8.611 -0.022 RESID 119 (T): N 116.328 116.328 108.507 7.821 RESID 119 (T): HA 3.826 3.826 4.265 -0.439 RESID 119 (T): C 179.237 179.237 175.096 4.141 RESID 119 (T): CA 65.725 65.725 61.513 4.212 RESID 119 (T): CB 69.060 69.060 69.603 -0.543 RESID 119 (T): H 8.827 8.827 7.760 1.067 RESID 120 (E): N 127.137 127.137 121.734 5.403 RESID 120 (E): HA 2.222 2.222 3.192 -0.970 RESID 120 (E): C 177.416 177.416 177.824 -0.408 RESID 120 (E): CA 59.576 59.576 58.338 1.238 RESID 120 (E): H 8.719 8.719 7.715 1.004 RESID 121 (Q): N 117.420 117.420 118.273 -0.853 RESID 121 (Q): HA 4.233 4.233 4.065 0.168 RESID 121 (Q): C 178.081 178.081 177.180 0.901 RESID 121 (Q): CA 59.728 59.728 56.930 2.798 RESID 121 (Q): CB 27.025 27.025 28.322 -1.297 RESID 121 (Q): H 7.778 7.778 7.498 0.280 RESID 122 (A): N 121.070 121.070 123.020 -1.950 RESID 122 (A): HA 4.063 4.063 4.045 0.018 RESID 122 (A): C 180.410 180.410 178.606 1.804 RESID 122 (A): CA 55.013 55.013 54.837 0.176 RESID 122 (A): CB 18.039 18.039 18.414 -0.375 RESID 122 (A): H 7.773 7.773 6.970 0.803 RESID 123 (L): N 118.605 118.605 118.923 -0.318 RESID 123 (L): HA 4.067 4.067 3.921 0.146 RESID 123 (L): C 178.651 178.651 178.781 -0.130 RESID 123 (L): CA 57.624 57.624 57.094 0.530 RESID 123 (L): CB 40.392 40.392 41.162 -0.770 RESID 123 (L): H 7.185 7.185 7.208 -0.023 RESID 124 (L): N 120.280 120.280 120.307 -0.027 RESID 124 (L): HA 3.960 3.960 4.058 -0.098 RESID 124 (L): C 179.228 179.228 178.659 0.569 RESID 124 (L): CA 58.625 58.625 58.542 0.083 RESID 124 (L): CB 41.753 41.753 41.860 -0.107 RESID 124 (L): H 8.513 8.513 7.346 1.167 RESID 125 (E): N 118.247 118.247 117.448 0.799 RESID 125 (E): HA 3.941 3.941 4.083 -0.142 RESID 125 (E): C 176.250 176.250 179.435 -3.185 RESID 125 (E): CA 59.513 59.513 59.209 0.304 RESID 125 (E): CB 32.896 32.896 29.116 3.780 RESID 125 (E): H 8.398 8.398 7.827 0.571 RESID 126 (E): N 118.526 118.526 119.461 -0.935 RESID 126 (E): HA 4.661 4.661 4.255 0.406 RESID 126 (E): C 180.722 180.722 179.252 1.470 RESID 126 (E): CA 58.824 58.824 58.075 0.749 RESID 126 (E): CB 29.540 29.540 29.688 -0.148 RESID 126 (E): H 7.480 7.480 7.918 -0.438 RESID 127 (L): N 121.843 121.843 120.227 1.616 RESID 127 (L): HA 3.979 3.979 4.191 -0.212 RESID 127 (L): C 178.723 178.723 178.640 0.083 RESID 127 (L): CA 58.141 58.141 57.553 0.588 RESID 127 (L): CB 42.060 42.060 41.848 0.212 RESID 127 (L): H 8.580 8.580 8.578 0.002 RESID 128 (K): N 121.130 121.130 120.026 1.104 RESID 128 (K): HA 3.805 3.805 3.937 -0.132 RESID 128 (K): C 179.386 179.386 178.206 1.180 RESID 128 (K): CA 59.767 59.767 59.962 -0.195 RESID 128 (K): CB 32.086 32.086 32.224 -0.138 RESID 128 (K): H 9.034 9.034 8.116 0.918 RESID 129 (A): N 123.054 123.054 121.878 1.176 RESID 129 (A): HA 4.168 4.168 4.157 0.011 RESID 129 (A): C 181.182 181.182 179.801 1.381 RESID 129 (A): CA 54.822 54.822 54.982 -0.160 RESID 129 (A): CB 17.462 17.462 18.088 -0.626 RESID 129 (A): H 7.878 7.878 7.541 0.337 RESID 130 (L): N 121.009 121.009 118.984 2.025 RESID 130 (L): HA 3.984 3.984 4.065 -0.081 RESID 130 (L): C 177.426 177.426 178.908 -1.482 RESID 130 (L): CA 57.653 57.653 57.597 0.056 RESID 130 (L): CB 40.935 40.935 41.955 -1.020 RESID 130 (L): H 7.564 7.564 7.890 -0.326 RESID 131 (D): N 120.652 120.652 119.767 0.885 RESID 131 (D): HA 4.144 4.144 4.601 -0.457 RESID 131 (D): C 177.697 177.697 178.665 -0.968 RESID 131 (D): CA 59.192 59.192 58.070 1.122 RESID 131 (D): CB 44.040 44.040 40.749 3.291 RESID 131 (D): H 8.426 8.426 8.610 -0.184 RESID 132 (G): N 102.718 102.718 107.129 -4.411 RESID 132 (G): C 176.694 176.694 176.145 0.549 RESID 132 (G): CA 46.864 46.864 47.057 -0.193 RESID 132 (G): H 8.349 8.349 8.101 0.248 RESID 133 (H): N 122.295 122.295 121.726 0.569 RESID 133 (H): HA 4.125 4.125 4.315 -0.190 RESID 133 (H): C 177.935 177.935 177.152 0.783 RESID 133 (H): CA 60.850 60.850 59.800 1.050 RESID 133 (H): CB 31.196 31.196 30.172 1.024 RESID 133 (H): H 7.856 7.856 7.870 -0.015 RESID 134 (L): N 119.514 119.514 119.930 -0.416 RESID 134 (L): HA 4.213 4.213 4.300 -0.087 RESID 134 (L): C 178.328 178.328 178.432 -0.104 RESID 134 (L): CA 56.394 56.394 57.302 -0.908 RESID 134 (L): CB 43.012 43.012 41.333 1.679 RESID 134 (L): H 8.257 8.257 8.412 -0.155 RESID 135 (K): N 119.999 119.999 116.889 3.110 RESID 135 (K): HA 2.763 2.763 4.104 -1.341 RESID 135 (K): C 176.746 176.746 178.609 -1.863 RESID 135 (K): CA 59.281 59.281 59.288 -0.007 RESID 135 (K): CB 32.223 32.223 32.558 -0.335 RESID 135 (K): H 7.679 7.679 7.723 -0.044 RESID 136 (V): N 112.493 112.493 111.909 0.584 RESID 136 (V): HA 3.730 3.730 3.890 -0.160 RESID 136 (V): C 176.418 176.418 176.675 -0.257 RESID 136 (V): CA 62.940 62.940 64.078 -1.138 RESID 136 (V): CB 33.427 33.427 31.720 1.707 RESID 136 (V): H 6.428 6.428 7.677 -1.249 RESID 137 (H): N 117.159 117.159 118.049 -0.890 RESID 137 (H): HA 4.490 4.490 4.761 -0.271 RESID 137 (H): C 172.863 172.863 175.966 -3.103 RESID 137 (H): CA 55.224 55.224 57.248 -2.024 RESID 137 (H): CB 29.640 29.640 32.701 -3.061 RESID 137 (H): H 8.040 8.040 8.052 -0.012 RESID 138 (G): N 104.231 104.231 108.130 -3.899 RESID 138 (G): CA 44.931 44.931 45.250 -0.319 RESID 138 (G): H 7.314 7.314 8.652 -1.338 RESID 139 (P): HA 4.655 4.655 4.741 -0.086 RESID 139 (P): C 175.688 175.688 177.128 -1.440 RESID 139 (P): CA 64.247 64.247 62.070 2.177 RESID 139 (P): CB 34.522 34.522 32.540 1.982 RESID 140 (F): N 117.517 117.517 117.129 0.388 RESID 140 (F): HA 5.063 5.063 3.945 1.118 RESID 140 (F): C 176.165 176.165 177.552 -1.387 RESID 140 (F): CA 56.863 56.863 59.507 -2.644 RESID 140 (F): CB 38.670 38.670 39.265 -0.595 RESID 140 (F): H 8.326 8.326 8.308 0.018 RESID 141 (I): N 119.485 119.485 123.192 -3.707 RESID 141 (I): HA 5.563 5.563 3.416 2.147 RESID 141 (I): C 176.113 176.113 176.457 -0.344 RESID 141 (I): CA 66.078 66.078 63.748 2.330 RESID 141 (I): CB 35.729 35.729 38.066 -2.337 RESID 141 (I): H 9.250 9.250 8.917 0.333 RESID 142 (A): N 117.432 117.432 119.293 -1.861 RESID 142 (A): HA 4.269 4.269 3.531 0.738 RESID 142 (A): C 177.145 177.145 178.197 -1.052 RESID 142 (A): CA 49.064 49.064 53.067 -4.003 RESID 142 (A): CB 19.320 19.320 18.964 0.356 RESID 142 (A): H 9.176 9.176 7.693 1.483 RESID 143 (G): N 111.518 111.518 105.549 5.969 RESID 143 (G): C 173.768 173.768 174.140 -0.372 RESID 143 (G): CA 45.621 45.621 45.234 0.387 RESID 143 (G): H 7.535 7.535 7.892 -0.357 RESID 144 (E): N 121.721 121.721 118.938 2.783 RESID 144 (E): HA 3.996 3.996 4.506 -0.510 RESID 144 (E): C 176.140 176.140 174.939 1.201 RESID 144 (E): CA 58.355 58.355 56.766 1.589 RESID 144 (E): CB 30.601 30.601 32.749 -2.148 RESID 144 (E): H 8.597 8.597 7.997 0.600 RESID 145 (K): N 116.857 116.857 116.517 0.340 RESID 145 (K): HA 4.564 4.564 4.527 0.037 RESID 145 (K): C 174.738 174.738 174.368 0.370 RESID 145 (K): CA 53.925 53.925 55.284 -1.359 RESID 145 (K): CB 34.238 34.238 33.990 0.248 RESID 145 (K): H 7.804 7.804 7.810 -0.006 RESID 146 (I): N 124.311 124.311 122.656 1.655 RESID 146 (I): HA 3.373 3.373 4.020 -0.647 RESID 146 (I): C 173.792 173.792 175.629 -1.837 RESID 146 (I): CA 60.869 60.869 62.495 -1.626 RESID 146 (I): CB 38.255 38.255 36.799 1.456 RESID 146 (I): H 7.642 7.642 8.215 -0.573 RESID 147 (T): N 115.527 115.527 116.536 -1.009 RESID 147 (T): HA 4.527 4.527 4.678 -0.151 RESID 147 (T): C 174.412 174.412 175.094 -0.682 RESID 147 (T): CA 60.360 60.360 59.210 1.150 RESID 147 (T): H 9.269 9.269 7.615 1.654 RESID 148 (A): N 122.973 122.973 121.751 1.222 RESID 148 (A): HA 5.150 5.150 4.067 1.083 RESID 148 (A): C 178.112 178.112 179.333 -1.221 RESID 148 (A): CA 55.486 55.486 55.201 0.285 RESID 148 (A): CB 18.679 18.679 18.353 0.326 RESID 148 (A): H 9.437 9.437 8.487 0.950 RESID 149 (V): N 118.259 118.259 117.109 1.150 RESID 149 (V): HA 4.539 4.539 3.746 0.793 RESID 149 (V): C 176.894 176.894 177.218 -0.324 RESID 149 (V): CA 65.622 65.622 65.167 0.455 RESID 149 (V): CB 31.234 31.234 31.900 -0.666 RESID 149 (V): H 8.323 8.323 7.511 0.812 RESID 150 (D): N 120.174 120.174 121.495 -1.321 RESID 150 (D): HA 4.679 4.679 4.417 0.262 RESID 150 (D): C 177.676 177.676 178.477 -0.801 RESID 150 (D): CA 57.495 57.495 58.439 -0.944 RESID 150 (D): H 7.439 7.439 8.033 -0.594 RESID 151 (L): N 114.948 114.948 118.535 -3.587 RESID 151 (L): HA 4.034 4.034 4.032 0.002 RESID 151 (L): C 176.209 176.209 178.480 -2.271 RESID 151 (L): CA 56.065 56.065 57.755 -1.690 RESID 151 (L): CB 38.974 38.974 41.837 -2.863 RESID 151 (L): H 7.155 7.155 8.155 -1.000 RESID 152 (S): N 108.625 108.625 114.495 -5.870 RESID 152 (S): HA 4.075 4.075 4.243 -0.168 RESID 152 (S): C 177.938 177.938 176.435 1.503 RESID 152 (S): CA 59.097 59.097 61.397 -2.300 RESID 152 (S): CB 63.736 63.736 63.133 0.604 RESID 152 (S): H 7.483 7.483 7.795 -0.312 RESID 153 (L): N 119.508 119.508 122.885 -3.377 RESID 153 (L): HA 3.650 3.650 4.461 -0.811 RESID 153 (L): C 179.297 179.297 178.658 0.639 RESID 153 (L): CA 57.196 57.196 57.194 0.002 RESID 153 (L): CB 42.440 42.440 42.062 0.378 RESID 153 (L): H 8.230 8.230 7.469 0.761 RESID 154 (A): N 120.719 120.719 121.728 -1.009 RESID 154 (A): HA 4.195 4.195 4.311 -0.116 RESID 154 (A): CA 57.740 57.740 57.169 0.571 RESID 154 (A): H 8.794 8.794 8.218 0.576 RESID 155 (P): HA 4.404 4.404 4.340 0.064 RESID 155 (P): C 178.910 178.910 177.992 0.918 RESID 155 (P): CA 66.174 66.174 64.908 1.266 RESID 155 (P): CB 33.708 33.708 31.358 2.350 RESID 156 (K): N 113.941 113.941 119.129 -5.188 RESID 156 (K): HA 3.796 3.796 3.838 -0.042 RESID 156 (K): C 178.308 178.308 178.308 0.000 RESID 156 (K): CA 60.006 60.006 56.861 3.145 RESID 156 (K): CB 33.227 33.227 31.817 1.409 RESID 156 (K): H 6.614 6.614 7.570 -0.956 RESID 157 (L): N 118.447 118.447 121.153 -2.706 RESID 157 (L): HA 4.158 4.158 3.740 0.418 RESID 157 (L): C 177.812 177.812 178.463 -0.651 RESID 157 (L): CA 57.313 57.313 58.055 -0.742 RESID 157 (L): CB 41.238 41.238 41.572 -0.334 RESID 157 (L): H 8.666 8.666 7.952 0.714 RESID 158 (Y): N 120.992 120.992 119.679 1.313 RESID 158 (Y): HA 4.526 4.526 4.245 0.281 RESID 158 (Y): C 176.573 176.573 177.568 -0.995 RESID 158 (Y): CA 60.699 60.699 61.787 -1.088 RESID 158 (Y): CB 38.360 38.360 38.282 0.078 RESID 158 (Y): H 8.222 8.222 8.103 0.119 RESID 159 (H): N 117.511 117.511 116.548 0.963 RESID 159 (H): HA 4.961 4.961 4.060 0.901 RESID 159 (H): C 176.233 176.233 177.275 -1.042 RESID 159 (H): CA 62.362 62.362 58.434 3.928 RESID 159 (H): CB 33.064 33.064 30.046 3.018 RESID 159 (H): H 7.894 7.894 7.639 0.255 RESID 160 (L): N 118.595 118.595 118.982 -0.387 RESID 160 (L): HA 3.924 3.924 3.879 0.045 RESID 160 (L): C 181.631 181.631 178.522 3.109 RESID 160 (L): CA 58.364 58.364 56.903 1.461 RESID 160 (L): CB 42.742 42.742 40.350 2.392 RESID 160 (L): H 7.473 7.473 7.875 -0.402 RESID 161 (E): N 118.293 118.293 119.053 -0.760 RESID 161 (E): HA 3.939 3.939 4.037 -0.098 RESID 161 (E): C 180.563 180.563 178.971 1.592 RESID 161 (E): CA 59.923 59.923 59.226 0.697 RESID 161 (E): CB 29.495 29.495 29.333 0.162 RESID 161 (E): H 8.316 8.316 7.906 0.410 RESID 162 (V): N 119.129 119.129 114.459 4.670 RESID 162 (V): HA 3.513 3.513 3.830 -0.317 RESID 162 (V): C 179.398 179.398 177.613 1.785 RESID 162 (V): CA 65.808 65.808 64.874 0.934 RESID 162 (V): CB 32.958 32.958 31.566 1.392 RESID 162 (V): H 8.397 8.397 7.154 1.243 RESID 163 (A): N 120.742 120.742 123.651 -2.909 RESID 163 (A): HA 4.206 4.206 4.190 0.016 RESID 163 (A): C 180.515 180.515 179.733 0.782 RESID 163 (A): CA 55.827 55.827 55.223 0.604 RESID 163 (A): CB 17.682 17.682 18.893 -1.211 RESID 163 (A): H 9.277 9.277 7.573 1.704 RESID 164 (L): N 115.458 115.458 118.024 -2.566 RESID 164 (L): HA 4.109 4.109 4.302 -0.193 RESID 164 (L): C 181.204 181.204 179.844 1.360 RESID 164 (L): CA 58.640 58.640 57.550 1.090 RESID 164 (L): CB 39.383 39.383 40.988 -1.605 RESID 164 (L): H 8.525 8.525 8.565 -0.040 RESID 165 (G): N 107.554 107.554 105.256 2.298 RESID 165 (G): C 174.685 174.685 175.338 -0.653 RESID 165 (G): CA 47.944 47.944 46.984 0.960 RESID 165 (G): H 7.708 7.708 7.973 -0.265 RESID 166 (H): N 117.417 117.417 120.113 -2.696 RESID 166 (H): C 176.322 176.322 176.591 -0.269 RESID 166 (H): CA 59.279 59.279 58.562 0.717 RESID 166 (H): CB 30.116 30.116 30.561 -0.445 RESID 166 (H): H 7.736 7.736 7.640 0.096 RESID 167 (F): N 112.250 112.250 119.296 -7.046 RESID 167 (F): HA 4.102 4.102 4.536 -0.434 RESID 167 (F): C 176.903 176.903 176.215 0.688 RESID 167 (F): CA 61.180 61.180 59.586 1.594 RESID 167 (F): CB 38.985 38.985 40.681 -1.696 RESID 167 (F): H 8.760 8.760 8.389 0.371 RESID 168 (K): N 113.086 113.086 118.585 -5.499 RESID 168 (K): HA 4.519 4.519 4.183 0.336 RESID 168 (K): C 174.898 174.898 175.680 -0.782 RESID 168 (K): CA 54.591 54.591 55.593 -1.002 RESID 168 (K): CB 33.979 33.979 32.703 1.276 RESID 168 (K): H 7.000 7.000 7.720 -0.720 RESID 169 (N): N 117.959 117.959 119.012 -1.053 RESID 169 (N): HA 4.655 4.655 4.638 0.017 RESID 169 (N): C 173.795 173.795 174.296 -0.501 RESID 169 (N): CA 54.057 54.057 54.639 -0.583 RESID 169 (N): CB 37.434 37.434 38.434 -1.000 RESID 169 (N): H 7.102 7.102 8.214 -1.112 RESID 170 (W): N 121.790 121.790 128.677 -6.887 RESID 170 (W): HA 5.407 5.407 4.905 0.502 RESID 170 (W): CA 56.113 56.113 54.473 1.640 RESID 170 (W): H 7.586 7.586 8.325 -0.739 RESID 171 (P): HA 4.836 4.836 4.447 0.389 RESID 172 (I): N 119.720 119.720 120.985 -1.265 RESID 172 (I): HA 4.198 4.198 3.791 0.407 RESID 172 (I): H 7.789 7.789 8.143 -0.354 RESID 173 (P): HA 4.047 4.047 4.494 -0.447 RESID 173 (P): C 176.498 176.498 177.285 -0.787 RESID 173 (P): CA 63.599 63.599 61.912 1.687 RESID 173 (P): CB 32.556 32.556 32.575 -0.019 RESID 174 (D): N 119.281 119.281 118.759 0.522 RESID 174 (D): HA 3.941 3.941 4.305 -0.364 RESID 174 (D): C 175.920 175.920 176.954 -1.034 RESID 174 (D): CA 55.465 55.465 56.450 -0.985 RESID 174 (D): CB 40.391 40.391 40.148 0.243 RESID 174 (D): H 7.762 7.762 8.661 -0.899 RESID 175 (N): N 112.280 112.280 117.546 -5.266 RESID 175 (N): HA 4.434 4.434 4.566 -0.132 RESID 175 (N): C 176.651 176.651 175.800 0.851 RESID 175 (N): CA 53.285 53.285 54.970 -1.685 RESID 175 (N): CB 36.894 36.894 38.570 -1.676 RESID 175 (N): H 7.679 7.679 8.440 -0.760 RESID 176 (L): N 125.607 125.607 121.652 3.955 RESID 176 (L): HA 4.540 4.540 4.798 -0.258 RESID 176 (L): C 176.867 176.867 176.326 0.541 RESID 176 (L): CA 52.495 52.495 53.477 -0.982 RESID 176 (L): CB 38.112 38.112 40.163 -2.050 RESID 176 (L): H 7.607 7.607 7.776 -0.169 RESID 177 (T): N 110.739 110.739 119.897 -9.158 RESID 177 (T): HA 3.445 3.445 3.887 -0.442 RESID 177 (T): C 176.685 176.685 176.329 0.356 RESID 177 (T): CA 65.191 65.191 67.075 -1.884 RESID 177 (T): CB 68.505 68.505 68.820 -0.315 RESID 177 (T): H 7.488 7.488 8.465 -0.977 RESID 178 (H): N 122.244 122.244 121.083 1.161 RESID 178 (H): HA 4.171 4.171 4.341 -0.170 RESID 178 (H): C 178.859 178.859 177.025 1.834 RESID 178 (H): CA 59.568 59.568 59.612 -0.044 RESID 178 (H): CB 28.247 28.247 29.267 -1.020 RESID 178 (H): H 9.053 9.053 8.601 0.452 RESID 179 (V): N 123.441 123.441 118.975 4.466 RESID 179 (V): HA 3.423 3.423 3.106 0.317 RESID 179 (V): C 176.945 176.945 177.899 -0.954 RESID 179 (V): CA 66.972 66.972 65.552 1.420 RESID 179 (V): CB 31.530 31.530 31.534 -0.004 RESID 179 (V): H 8.326 8.326 7.346 0.980 RESID 180 (L): N 118.738 118.738 120.633 -1.895 RESID 180 (L): HA 3.832 3.832 3.940 -0.108 RESID 180 (L): C 179.703 179.703 178.295 1.408 RESID 180 (L): CA 58.392 58.392 58.018 0.374 RESID 180 (L): CB 40.831 40.831 41.638 -0.807 RESID 180 (L): H 8.101 8.101 7.955 0.146 RESID 181 (N): N 118.392 118.392 117.903 0.489 RESID 181 (N): HA 4.211 4.211 4.297 -0.086 RESID 181 (N): C 176.060 176.060 177.611 -1.551 RESID 181 (N): CA 56.132 56.132 56.193 -0.061 RESID 181 (N): CB 38.629 38.629 38.432 0.197 RESID 181 (N): H 7.792 7.792 7.883 -0.091 RESID 182 (Y): N 123.053 123.053 118.979 4.074 RESID 182 (Y): HA 4.108 4.108 4.179 -0.071 RESID 182 (Y): C 176.505 176.505 178.229 -1.724 RESID 182 (Y): CA 60.637 60.637 61.874 -1.238 RESID 182 (Y): CB 40.559 40.559 38.484 2.075 RESID 182 (Y): H 7.791 7.791 8.145 -0.354 RESID 183 (I): N 115.660 115.660 120.655 -4.995 RESID 183 (I): HA 4.360 4.360 3.545 0.815 RESID 183 (I): C 178.560 178.560 177.698 0.862 RESID 183 (I): CA 65.564 65.564 65.800 -0.236 RESID 183 (I): CB 37.001 37.001 37.769 -0.768 RESID 183 (I): H 8.047 8.047 7.920 0.127 RESID 184 (K): N 118.817 118.817 119.433 -0.616 RESID 184 (K): HA 3.193 3.193 4.058 -0.865 RESID 184 (K): C 179.627 179.627 179.254 0.373 RESID 184 (K): CA 59.318 59.318 59.453 -0.135 RESID 184 (K): CB 31.946 31.946 32.272 -0.326 RESID 184 (K): H 7.138 7.138 7.609 -0.471 RESID 185 (L): N 119.945 119.945 119.618 0.327 RESID 185 (L): HA 4.546 4.546 4.035 0.511 RESID 185 (L): C 179.984 179.984 178.876 1.108 RESID 185 (L): CA 57.394 57.394 57.147 0.248 RESID 185 (L): CB 42.484 42.484 41.912 0.572 RESID 185 (L): H 7.714 7.714 7.508 0.206 RESID 186 (L): N 119.830 119.830 119.473 0.357 RESID 186 (L): HA 3.676 3.676 3.841 -0.165 RESID 186 (L): C 173.819 173.819 178.955 -5.136 RESID 186 (L): CA 57.337 57.337 57.300 0.037 RESID 186 (L): CB 42.114 42.114 41.585 0.529 RESID 186 (L): H 8.136 8.136 7.962 0.174 RESID 187 (F): N 114.822 114.822 119.655 -4.833 RESID 187 (F): HA 3.792 3.792 4.225 -0.433 RESID 187 (F): C 176.955 176.955 175.704 1.251 RESID 187 (F): CA 55.108 55.108 61.423 -6.315 RESID 187 (F): CB 35.306 35.306 39.539 -4.233 RESID 187 (F): H 8.383 8.383 7.740 0.643 RESID 188 (S): N 110.000 110.000 111.040 -1.040 RESID 188 (S): HA 4.315 4.315 4.460 -0.145 RESID 188 (S): C 174.521 174.521 174.173 0.348 RESID 188 (S): CA 58.577 58.577 56.785 1.792 RESID 188 (S): CB 64.097 64.097 62.062 2.035 RESID 188 (S): H 7.224 7.224 7.961 -0.737 RESID 189 (R): N 122.611 122.611 122.809 -0.198 RESID 189 (R): HA 4.161 4.161 4.430 -0.269 RESID 189 (R): C 174.047 174.047 176.787 -2.740 RESID 189 (R): CA 57.181 57.181 56.590 0.591 RESID 189 (R): CB 31.192 31.192 31.658 -0.466 RESID 189 (R): H 7.250 7.250 7.833 -0.583 RESID 190 (E): N 125.134 125.134 125.315 -0.181 RESID 190 (E): HA 3.858 3.858 3.983 -0.125 RESID 190 (E): C 178.013 178.013 178.522 -0.509 RESID 190 (E): CA 59.803 59.803 60.648 -0.845 RESID 190 (E): CB 29.301 29.301 29.507 -0.206 RESID 190 (E): H 9.003 9.003 9.007 -0.004 RESID 191 (S): N 112.425 112.425 114.705 -2.280 RESID 191 (S): HA 3.728 3.728 4.187 -0.459 RESID 191 (S): C 175.915 175.915 176.349 -0.434 RESID 191 (S): CA 60.694 60.694 61.732 -1.038 RESID 191 (S): H 8.447 8.447 8.523 -0.076 RESID 192 (F): N 126.030 126.030 124.776 1.254 RESID 192 (F): HA 3.455 3.455 4.588 -1.133 RESID 192 (F): C 176.537 176.537 177.045 -0.508 RESID 192 (F): CA 62.399 62.399 60.248 2.151 RESID 192 (F): CB 40.570 40.570 39.324 1.246 RESID 192 (F): H 6.843 6.843 7.583 -0.740 RESID 193 (K): N 118.657 118.657 120.811 -2.154 RESID 193 (K): HA 3.584 3.584 3.834 -0.250 RESID 193 (K): C 179.194 179.194 178.122 1.072 RESID 193 (K): CA 60.325 60.325 59.042 1.283 RESID 193 (K): CB 32.268 32.268 32.316 -0.048 RESID 193 (K): H 8.176 8.176 8.230 -0.054 RESID 194 (K): N 113.957 113.957 116.864 -2.907 RESID 194 (K): HA 3.999 3.999 4.131 -0.132 RESID 194 (K): C 177.508 177.508 177.749 -0.241 RESID 194 (K): CA 58.029 58.029 58.500 -0.471 RESID 194 (K): CB 33.705 33.705 33.125 0.580 RESID 194 (K): H 7.980 7.980 7.543 0.437 RESID 195 (T): N 105.020 105.020 108.727 -3.707 RESID 195 (T): HA 4.135 4.135 4.313 -0.178 RESID 195 (T): C 172.172 172.172 174.967 -2.795 RESID 195 (T): CA 60.781 60.781 61.662 -0.881 RESID 195 (T): CB 70.416 70.416 70.053 0.363 RESID 195 (T): H 6.915 6.915 7.367 -0.452 RESID 196 (R): N 120.967 120.967 120.857 0.110 RESID 196 (R): HA 3.633 3.633 3.593 0.040 RESID 196 (R): C 174.829 174.829 175.493 -0.664 RESID 196 (R): CA 54.929 54.929 55.539 -0.610 RESID 196 (R): CB 29.579 29.579 29.807 -0.228 RESID 196 (R): H 6.840 6.840 7.203 -0.363 RESID 197 (A): N 125.988 125.988 126.056 -0.068 RESID 197 (A): HA 3.620 3.620 4.224 -0.604 RESID 197 (A): C 176.655 176.655 176.768 -0.113 RESID 197 (A): CA 49.903 49.903 51.565 -1.662 RESID 197 (A): CB 19.320 19.320 20.404 -1.084 RESID 197 (A): H 8.141 8.141 7.793 0.348 RESID 198 (A): N 125.248 125.248 124.747 0.501 RESID 198 (A): HA 4.036 4.036 4.344 -0.308 RESID 198 (A): C 178.829 178.829 178.984 -0.155 RESID 198 (A): CA 52.408 52.408 52.224 0.184 RESID 198 (A): CB 18.181 18.181 19.415 -1.234 RESID 198 (A): H 9.117 9.117 8.784 0.333 RESID 199 (E): N 125.038 125.038 123.410 1.628 RESID 199 (E): HA 4.177 4.177 3.908 0.269 RESID 199 (E): C 178.385 178.385 178.681 -0.296 RESID 199 (E): CA 62.031 62.031 59.873 2.158 RESID 199 (E): CB 28.399 28.399 29.672 -1.274 RESID 199 (E): H 9.882 9.882 9.003 0.879 RESID 200 (E): N 114.747 114.747 118.162 -3.415 RESID 200 (E): HA 3.769 3.769 3.896 -0.127 RESID 200 (E): C 178.560 178.560 178.310 0.250 RESID 200 (E): CA 58.987 58.987 58.774 0.213 RESID 200 (E): CB 28.130 28.130 29.183 -1.054 RESID 200 (E): H 9.287 9.287 8.797 0.490 RESID 201 (H): N 121.036 121.036 115.500 5.536 RESID 201 (H): HA 4.659 4.659 4.700 -0.041 RESID 201 (H): C 178.727 178.727 176.072 2.655 RESID 201 (H): CA 57.886 57.886 56.173 1.713 RESID 201 (H): CB 30.554 30.554 29.685 0.869 RESID 201 (H): H 7.402 7.402 7.555 -0.153 RESID 202 (V): N 124.600 124.600 120.740 3.860 RESID 202 (V): HA 3.822 3.822 3.828 -0.006 RESID 202 (V): CA 66.065 66.065 65.096 0.969 RESID 202 (V): CB 31.630 31.630 32.634 -1.004 RESID 202 (V): H 7.602 7.602 7.436 0.166 RESID 203 (I): N 118.818 118.818 120.795 -1.977 RESID 203 (I): HA 4.718 4.718 3.721 0.997 RESID 203 (I): C 178.344 178.344 177.510 0.834 RESID 203 (I): CA 66.169 66.169 65.977 0.192 RESID 203 (I): CB 32.556 32.556 37.921 -5.365 RESID 203 (I): H 8.037 8.037 8.336 -0.299 RESID 204 (A): N 119.499 119.499 120.021 -0.522 RESID 204 (A): HA 3.949 3.949 4.175 -0.226 RESID 204 (A): C 180.157 180.157 178.996 1.161 RESID 204 (A): CA 54.811 54.811 53.765 1.046 RESID 204 (A): CB 18.505 18.505 18.403 0.102 RESID 204 (A): H 7.783 7.783 7.843 -0.060 RESID 205 (G): N 103.052 103.052 106.328 -3.276 RESID 205 (G): C 176.036 176.036 174.516 1.520 RESID 205 (G): CA 46.224 46.224 45.271 0.953 RESID 205 (G): H 7.631 7.631 7.856 -0.225 RESID 206 (W): N 118.700 118.700 121.744 -3.044 RESID 206 (W): HA 4.512 4.512 4.712 -0.200 RESID 206 (W): CA 58.953 58.953 58.306 0.647 RESID 206 (W): H 7.606 7.606 7.822 -0.216 RESID 208 (P): C 175.934 175.934 177.175 -1.241 RESID 208 (P): CA 64.682 64.682 64.818 -0.136 RESID 208 (P): CB 32.811 32.811 31.187 1.624 RESID 209 (K): N 115.918 115.918 116.192 -0.274 RESID 209 (K): HA 4.519 4.519 4.121 0.398 RESID 209 (K): H 7.627 7.627 7.753 -0.126 RESID 210 (V): HA 3.551 3.551 3.695 -0.144 RESID 210 (V): C 179.017 179.017 176.687 2.330 RESID 211 (N): N 115.675 115.675 115.099 0.576 RESID 211 (N): C 174.428 174.428 174.739 -0.311 RESID 211 (N): CA 52.521 52.521 53.710 -1.189 RESID 211 (N): CB 38.698 38.698 39.070 -0.372 RESID 211 (N): H 8.301 8.301 7.645 0.656 N HA C CA CB H RESID 3 (L): 4.646 -0.850 0.700 1.512 -3.079 -0.188 RESID 4 (E): 3.229 0.232 -0.597 -0.566 0.721 -0.900 RESID 5 (I): -6.379 0.789 -0.099 -1.578 1.484 0.215 RESID 6 (C): -4.594 0.151 0.433 0.247 -0.134 0.995 RESID 7 (V): -5.409 0.507 -1.353 -1.890 0.131 -0.120 RESID 8 (K): -2.717 -0.253 -0.167 0.430 0.566 -1.079 RESID 9 (A): 2.335 -0.047 -1.015 -0.637 0.242 0.456 RESID 10 (A): 2.855 -0.379 -2.176 0.926 -2.942 0.307 RESID 11 (V): 4.049 0.280 -0.053 1.543 -0.024 0.191 RESID 12 (G): -0.439 ----- 0.165 -0.330 ----- 0.323 RESID 13 (A): 0.611 0.047 ----- 0.275 ----- -0.013 RESID 14 (P): ----- -0.257 -0.346 1.099 2.030 ----- RESID 15 (N): -5.323 -0.084 -0.645 -0.958 -3.032 -0.379 RESID 16 (I): 9.941 -0.228 -0.330 -0.128 -1.804 0.766 RESID 17 (L): 4.675 -0.735 -1.294 1.776 -0.962 -0.333 RESID 18 (G): 1.484 ----- -1.076 0.723 ----- -0.014 RESID 19 (D): -10.118 -0.223 0.151 -0.767 3.357 0.396 RESID 20 (C): -0.116 -0.587 ----- 3.051 ----- -0.056 RESID 21 (P): ----- -0.099 1.481 -0.511 0.080 ----- RESID 22 (F): 17.111 -0.320 1.532 2.348 0.332 2.083 RESID 23 (C): 8.358 1.305 0.944 1.920 3.036 2.307 RESID 24 (Q): 2.022 0.608 2.383 1.696 ----- 0.035 RESID 25 (R): -1.568 0.170 -2.411 ----- ----- -0.111 RESID 26 (V): -1.147 -0.127 -1.105 ----- ----- -0.164 RESID 27 (L): 0.618 -0.170 -0.505 ----- ----- 0.900 RESID 28 (L): -3.297 -0.385 -0.199 ----- ----- 1.381 RESID 29 (S): -0.962 -0.382 -2.589 ----- ----- -0.510 RESID 30 (L): -2.402 -0.869 0.222 ----- ----- -0.174 RESID 31 (E): -2.173 0.694 3.062 0.053 -0.121 0.451 RESID 32 (E): -0.178 -0.216 -0.036 0.656 -1.119 0.807 RESID 33 (K): -0.722 -0.284 -1.848 0.823 1.054 -0.092 RESID 34 (K): -0.520 -0.235 -0.609 -0.221 -0.615 -0.079 RESID 35 (I): 6.968 -0.345 ----- 0.626 ----- 0.511 RESID 36 (P): ----- -0.839 0.919 -0.175 0.308 ----- RESID 37 (Y): -0.040 0.168 -0.892 -0.386 0.582 0.253 RESID 38 (K): -0.540 -0.204 -0.862 -0.694 1.021 -0.103 RESID 39 (S): -0.100 0.384 -0.416 -1.111 ----- -0.310 RESID 40 (H): -5.644 -0.014 3.341 -0.332 1.409 0.404 RESID 41 (L): 0.127 -0.408 -1.279 -1.469 -1.371 0.249 RESID 42 (I): 2.664 -0.351 0.020 -2.906 0.538 0.362 RESID 43 (N): 1.130 0.039 0.807 -1.574 -0.365 0.200 RESID 44 (L): 3.514 -0.362 1.245 1.087 0.245 0.411 RESID 45 (G): 0.890 ----- -0.344 -0.016 ----- 0.100 RESID 46 (D): -0.144 -0.094 -2.174 -1.031 -2.321 -1.007 RESID 47 (K): 1.780 -0.413 ----- 0.761 ----- 0.221 RESID 48 (P): ----- -0.007 -0.164 -1.181 0.000 ----- RESID 49 (Q): 5.002 -0.417 0.252 0.624 -0.960 0.157 RESID 50 (W): -7.066 -0.175 ----- -1.820 -2.272 -0.416 RESID 51 (F): 7.556 -0.656 -2.047 -1.794 0.139 -2.454 RESID 52 (L): -0.972 -0.528 0.815 -1.328 -1.092 -0.916 RESID 53 (E): -2.359 -0.172 -1.558 -0.597 0.049 -0.500 RESID 54 (I): -1.186 1.125 0.735 -7.632 3.411 -0.113 RESID 55 (S): -0.747 -0.307 ----- -1.788 ----- -0.280 RESID 56 (P): ----- -0.259 1.198 0.435 -0.118 ----- RESID 57 (E): -1.864 -0.358 0.132 -0.000 -0.492 0.152 RESID 58 (G): 1.407 ----- -1.020 0.111 ----- 0.582 RESID 59 (K): -0.149 -0.358 0.841 0.935 1.817 -1.029 RESID 60 (V): -5.988 -0.447 ----- -0.202 ----- 0.529 RESID 61 (P): ----- 0.342 -0.484 -1.156 ----- ----- RESID 62 (V): -0.095 -0.912 0.416 1.435 -0.385 -0.689 RESID 63 (V): 9.655 0.484 -1.678 -0.494 1.639 0.939 RESID 64 (K): 1.874 -0.875 -0.526 -0.168 -2.162 -0.538 RESID 65 (I): 1.346 -0.137 -0.685 -1.457 -1.952 0.189 RESID 66 (D): -2.356 ----- -0.695 0.677 -1.021 -0.027 RESID 67 (D): 0.085 -0.243 -0.636 -0.850 -0.623 -0.316 RESID 68 (K): 0.156 0.348 -1.365 0.402 2.748 -0.014 RESID 69 (W): -0.863 -0.756 0.423 2.111 -1.401 1.131 RESID 70 (V): 9.850 -0.602 -0.107 2.275 -1.156 1.127 RESID 71 (A): 3.585 0.479 0.916 -1.478 0.997 -0.012 RESID 72 (D): -10.338 -0.638 0.840 2.616 -2.497 -0.360 RESID 73 (S): 6.021 0.978 -0.955 3.039 -32.674 1.033 RESID 74 (D): -0.540 -0.269 0.480 1.067 0.306 -0.443 RESID 75 (V): 5.935 -0.466 1.696 0.558 -2.504 0.143 RESID 76 (I): -0.972 -0.764 1.092 2.305 1.629 0.917 RESID 77 (V): -3.904 -0.320 0.671 2.439 -1.885 0.587 RESID 78 (G): -0.184 ----- 0.683 -0.347 ----- -0.676 RESID 79 (I): 1.399 -0.106 1.497 1.094 ----- 0.079 RESID 80 (L): -4.094 -0.204 0.952 -0.452 0.035 0.794 RESID 81 (E): 1.532 -0.396 -2.190 -0.162 0.086 -0.333 RESID 82 (E): -2.712 -0.226 1.272 -0.031 0.296 -0.321 RESID 83 (K): -1.758 -0.404 0.461 1.176 0.705 0.509 RESID 84 (N): -5.537 0.326 ----- -0.585 ----- 0.066 RESID 85 (P): ----- 0.021 ----- ----- ----- ----- RESID 88 (P): ----- -0.578 1.050 0.772 -0.697 ----- RESID 89 (L): -1.431 -0.141 -0.214 -0.682 2.376 0.839 RESID 90 (A): 0.318 -0.311 0.836 1.670 1.542 -0.976 RESID 91 (T): 4.708 -0.216 ----- 2.079 ----- 1.074 RESID 92 (P): ----- 0.294 ----- ----- ----- ----- RESID 93 (P): ----- -0.530 0.313 2.921 -0.733 ----- RESID 94 (E): -0.905 -0.050 -1.362 -0.893 -1.404 0.661 RESID 95 (F): 0.314 0.723 -1.549 -5.789 1.658 -0.291 RESID 96 (A): -0.881 -0.341 -0.343 0.504 0.223 -0.936 RESID 97 (S): -4.996 0.240 -1.470 -3.643 1.020 0.682 RESID 98 (V): 3.856 -0.373 -1.683 -0.813 -1.181 -0.082 RESID 99 (G): 4.414 ----- 1.625 -2.299 ----- 0.439 RESID 100 (S): 0.857 -0.605 0.781 1.994 1.032 -0.122 RESID 101 (K): -0.734 -0.015 0.690 -1.976 -1.748 1.286 RESID 102 (I): 0.584 0.045 -1.404 1.914 ----- 0.394 RESID 103 (F): -1.148 ----- ----- -0.159 ----- 1.106 RESID 104 (P): ----- -0.643 1.236 0.509 -1.088 ----- RESID 105 (S): -3.208 -0.043 0.381 0.890 ----- -0.430 RESID 106 (F): 4.334 -0.031 -2.776 -1.798 -2.269 0.481 RESID 107 (V): 4.722 -1.559 -0.027 1.481 -0.121 0.114 RESID 108 (K): -5.680 -0.294 0.260 -0.273 0.586 -0.136 RESID 109 (F): 0.669 0.357 -1.077 -3.127 0.980 -0.626 RESID 110 (L): -0.369 -1.331 -1.490 -0.233 -1.628 0.827 RESID 111 (K): -6.586 -0.706 -1.300 -0.367 -0.237 -0.655 RESID 112 (S): -0.351 -0.420 2.426 -0.165 -0.886 -1.141 RESID 113 (K): 3.380 -0.026 -0.750 -0.880 0.241 0.368 RESID 114 (D): -1.812 0.272 ----- -2.498 ----- 0.243 RESID 115 (P): ----- 0.048 1.133 0.390 1.129 ----- RESID 116 (N): -6.491 0.032 1.033 0.702 0.200 0.201 RESID 117 (D): -2.444 -0.262 ----- -1.384 ----- -0.522 RESID 118 (G): 2.463 ----- 1.629 -0.851 ----- -0.022 RESID 119 (T): 7.821 -0.439 4.141 4.212 -0.543 1.067 RESID 120 (E): 5.403 -0.970 -0.408 1.238 ----- 1.004 RESID 121 (Q): -0.853 0.168 0.901 2.798 -1.297 0.280 RESID 122 (A): -1.950 0.018 1.804 0.176 -0.375 0.803 RESID 123 (L): -0.318 0.146 -0.130 0.530 -0.770 -0.023 RESID 124 (L): -0.027 -0.098 0.569 0.083 -0.107 1.167 RESID 125 (E): 0.799 -0.142 -3.185 0.304 3.780 0.571 RESID 126 (E): -0.935 0.406 1.470 0.749 -0.148 -0.438 RESID 127 (L): 1.616 -0.212 0.083 0.588 0.212 0.002 RESID 128 (K): 1.104 -0.132 1.180 -0.195 -0.138 0.918 RESID 129 (A): 1.176 0.011 1.381 -0.160 -0.626 0.337 RESID 130 (L): 2.025 -0.081 -1.482 0.056 -1.020 -0.326 RESID 131 (D): 0.885 -0.457 -0.968 1.122 3.291 -0.184 RESID 132 (G): -4.411 ----- 0.549 -0.193 ----- 0.248 RESID 133 (H): 0.569 -0.190 0.783 1.050 1.024 -0.015 RESID 134 (L): -0.416 -0.087 -0.104 -0.908 1.679 -0.155 RESID 135 (K): 3.110 -1.341 -1.863 -0.007 -0.335 -0.044 RESID 136 (V): 0.584 -0.160 -0.257 -1.138 1.707 -1.249 RESID 137 (H): -0.890 -0.271 -3.103 -2.024 -3.061 -0.012 RESID 138 (G): -3.899 ----- ----- -0.319 ----- -1.338 RESID 139 (P): ----- -0.086 -1.440 2.177 1.982 ----- RESID 140 (F): 0.388 1.118 -1.387 -2.644 -0.595 0.018 RESID 141 (I): -3.707 2.147 -0.344 2.330 -2.337 0.333 RESID 142 (A): -1.861 0.738 -1.052 -4.003 0.356 1.483 RESID 143 (G): 5.969 ----- -0.372 0.387 ----- -0.357 RESID 144 (E): 2.783 -0.510 1.201 1.589 -2.148 0.600 RESID 145 (K): 0.340 0.037 0.370 -1.359 0.248 -0.006 RESID 146 (I): 1.655 -0.647 -1.837 -1.626 1.456 -0.573 RESID 147 (T): -1.009 -0.151 -0.682 1.150 ----- 1.654 RESID 148 (A): 1.222 1.083 -1.221 0.285 0.326 0.950 RESID 149 (V): 1.150 0.793 -0.324 0.455 -0.666 0.812 RESID 150 (D): -1.321 0.262 -0.801 -0.944 ----- -0.594 RESID 151 (L): -3.587 0.002 -2.271 -1.690 -2.863 -1.000 RESID 152 (S): -5.870 -0.168 1.503 -2.300 0.604 -0.312 RESID 153 (L): -3.377 -0.811 0.639 0.002 0.378 0.761 RESID 154 (A): -1.009 -0.116 ----- 0.571 ----- 0.576 RESID 155 (P): ----- 0.064 0.918 1.266 2.350 ----- RESID 156 (K): -5.188 -0.042 0.000 3.145 1.409 -0.956 RESID 157 (L): -2.706 0.418 -0.651 -0.742 -0.334 0.714 RESID 158 (Y): 1.313 0.281 -0.995 -1.088 0.078 0.119 RESID 159 (H): 0.963 0.901 -1.042 3.928 3.018 0.255 RESID 160 (L): -0.387 0.045 3.109 1.461 2.392 -0.402 RESID 161 (E): -0.760 -0.098 1.592 0.697 0.162 0.410 RESID 162 (V): 4.670 -0.317 1.785 0.934 1.392 1.243 RESID 163 (A): -2.909 0.016 0.782 0.604 -1.211 1.704 RESID 164 (L): -2.566 -0.193 1.360 1.090 -1.605 -0.040 RESID 165 (G): 2.298 ----- -0.653 0.960 ----- -0.265 RESID 166 (H): -2.696 ----- -0.269 0.717 -0.445 0.096 RESID 167 (F): -7.046 -0.434 0.688 1.594 -1.696 0.371 RESID 168 (K): -5.499 0.336 -0.782 -1.002 1.276 -0.720 RESID 169 (N): -1.053 0.017 -0.501 -0.583 -1.000 -1.112 RESID 170 (W): -6.887 0.502 ----- 1.640 ----- -0.739 RESID 171 (P): ----- 0.389 ----- ----- ----- ----- RESID 172 (I): -1.265 0.407 ----- ----- ----- -0.354 RESID 173 (P): ----- -0.447 -0.787 1.687 -0.019 ----- RESID 174 (D): 0.522 -0.364 -1.034 -0.985 0.243 -0.899 RESID 175 (N): -5.266 -0.132 0.851 -1.685 -1.676 -0.760 RESID 176 (L): 3.955 -0.258 0.541 -0.982 -2.050 -0.169 RESID 177 (T): -9.158 -0.442 0.356 -1.884 -0.315 -0.977 RESID 178 (H): 1.161 -0.170 1.834 -0.044 -1.020 0.452 RESID 179 (V): 4.466 0.317 -0.954 1.420 -0.004 0.980 RESID 180 (L): -1.895 -0.108 1.408 0.374 -0.807 0.146 RESID 181 (N): 0.489 -0.086 -1.551 -0.061 0.197 -0.091 RESID 182 (Y): 4.074 -0.071 -1.724 -1.238 2.075 -0.354 RESID 183 (I): -4.995 0.815 0.862 -0.236 -0.768 0.127 RESID 184 (K): -0.616 -0.865 0.373 -0.135 -0.326 -0.471 RESID 185 (L): 0.327 0.511 1.108 0.248 0.572 0.206 RESID 186 (L): 0.357 -0.165 -5.136 0.037 0.529 0.174 RESID 187 (F): -4.833 -0.433 1.251 -6.315 -4.233 0.643 RESID 188 (S): -1.040 -0.145 0.348 1.792 2.035 -0.737 RESID 189 (R): -0.198 -0.269 -2.740 0.591 -0.466 -0.583 RESID 190 (E): -0.181 -0.125 -0.509 -0.845 -0.206 -0.004 RESID 191 (S): -2.280 -0.459 -0.434 -1.038 ----- -0.076 RESID 192 (F): 1.254 -1.133 -0.508 2.151 1.246 -0.740 RESID 193 (K): -2.154 -0.250 1.072 1.283 -0.048 -0.054 RESID 194 (K): -2.907 -0.132 -0.241 -0.471 0.580 0.437 RESID 195 (T): -3.707 -0.178 -2.795 -0.881 0.363 -0.452 RESID 196 (R): 0.110 0.040 -0.664 -0.610 -0.228 -0.363 RESID 197 (A): -0.068 -0.604 -0.113 -1.662 -1.084 0.348 RESID 198 (A): 0.501 -0.308 -0.155 0.184 -1.234 0.333 RESID 199 (E): 1.628 0.269 -0.296 2.158 -1.274 0.879 RESID 200 (E): -3.415 -0.127 0.250 0.213 -1.054 0.490 RESID 201 (H): 5.536 -0.041 2.655 1.713 0.869 -0.153 RESID 202 (V): 3.860 -0.006 ----- 0.969 -1.004 0.166 RESID 203 (I): -1.977 0.997 0.834 0.192 -5.365 -0.299 RESID 204 (A): -0.522 -0.226 1.161 1.046 0.102 -0.060 RESID 205 (G): -3.276 ----- 1.520 0.953 ----- -0.225 RESID 206 (W): -3.044 -0.200 ----- 0.647 ----- -0.216 RESID 208 (P): ----- ----- -1.241 -0.136 1.624 ----- RESID 209 (K): -0.274 0.398 ----- ----- ----- -0.126 RESID 210 (V): ----- -0.144 2.330 ----- ----- ----- RESID 211 (N): 0.576 ----- -0.311 -1.189 -0.372 0.656 DATA CS_STAT_INFO N RMS: 3.782 ppm Count: 188 Average Difference: 0.158 +/- 3.788 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 212 Average Difference: 0.079 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 185 Average Difference: 0.075 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 195 Average Difference: -0.032 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 3.011 ppm Count: 159 Average Difference: 0.331 +/- 3.002 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 188 Average Difference: -0.088 +/- 0.671 ppm